MgCr2(SiO4)3

High-Entropy Materials HEA

MP-ID: mp-1157835 · Space group: I4_1/acd (#142)

Materials Project API

Basic Information

Formula

MgCr2(SiO4)3

MP-ID

mp-1157835

Elements

Sites

Density

3.3491

g/cm³

Volume

802.33

Å³

Cell a

10.1392

Cell b

10.1392

Cell c

10.1392

α Angle

109.80

β Angle

109.80

γ Angle

108.82

Space Group

I4_1/acd

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Tetragonal I

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.20	5.8303	12.7	(1,-1,1)
18.49	4.7986	1.8	(1,1,-2)
18.60	4.7699	61.0	(2,-1,-1)
21.43	4.1474	100.0	(2,0,-2)
21.56	4.1226	21.7	(2,-2,0)
28.42	3.1405	16.7	(2,1,-3)
28.54	3.1271	2.3	(3,-1,-2)
28.62	3.1191	13.3	(3,-2,-1)
30.29	2.9504	20.2	(2,2,-2)
30.67	2.9151	62.6	(2,-2,2)
34.06	2.6325	17.9	(3,1,-3)
34.31	2.6136	8.6	(3,-1,-3)
34.40	2.6074	20.9	(3,-3,1)
35.95	2.4982	39.2	(4,-1,-2)
36.05	2.4914	10.4	(4,-2,-1)
37.48	2.3993	28.5	(2,2,-4)
37.72	2.3849	33.6	(4,-2,-2)
39.10	2.3037	8.7	(3,1,-4)
39.23	2.2963	7.7	(4,-1,-3)
39.38	2.2879	10.1	(4,-3,-1)
42.39	2.1323	3.1	(4,-2,-3)
43.92	2.0613	3.2	(4,-4,0)
46.48	1.9538	1.5	(5,-1,-3)
47.52	1.9133	4.9	(3,3,-4)

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Energy Properties

Formation Energy/atom

-2.45062

eV/atom

Energy/atom

-7.81662

eV/atom

Energy above Hull

0.2556

eV/atom

Uncorrected Energy

-7.1365

eV/atom

Volume/atom

11.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

1.2502

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.140%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8193

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.957

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedwji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1157835

Reference Citation

The crystal structure and related material properties of MgCr2(SiO4)3 were obtained from the Materials Project database (MP-ID: mp-1157835, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_MgCr2(SiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.13923943
_cell_length_b   10.13923943
_cell_length_c   10.13923943
_cell_angle_alpha   109.79795447
_cell_angle_beta   109.79795447
_cell_angle_gamma   108.81971082
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2(SiO4)3
_chemical_formula_sum   'Mg4 Cr8 Si12 O48'
_cell_volume   802.32843632
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.75000000  0.75000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.25000000  0.25000000  0.00000000  1.0
  Cr  Cr4  1  0.87500000  0.12500000  0.25000000  1.0
  Cr  Cr5  1  0.87500000  0.62500000  0.25000000  1.0
  Cr  Cr6  1  0.37500000  0.12500000  0.25000000  1.0
  Cr  Cr7  1  0.37500000  0.62500000  0.25000000  1.0
  Cr  Cr8  1  0.37500000  0.12500000  0.75000000  1.0
  Cr  Cr9  1  0.87500000  0.62500000  0.75000000  1.0
  Cr  Cr10  1  0.37500000  0.62500000  0.75000000  1.0
  Cr  Cr11  1  0.87500000  0.12500000  0.75000000  1.0
  Si  Si12  1  0.25000000  0.75000000  0.50000000  1.0
  Si  Si13  1  0.62500000  0.24978200  0.12478200  1.0
  Si  Si14  1  0.75021800  0.87500000  0.37521800  1.0
  Si  Si15  1  0.12500000  0.50021800  0.87521800  1.0
  Si  Si16  1  0.25021800  0.87500000  0.87521800  1.0
  Si  Si17  1  0.49978200  0.37500000  0.62478200  1.0
  Si  Si18  1  0.75000000  0.25000000  0.50000000  1.0
  Si  Si19  1  0.99978200  0.37500000  0.12478200  1.0
  Si  Si20  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si21  1  0.12500000  0.00021800  0.37521800  1.0
  Si  Si22  1  0.62500000  0.74978200  0.62478200  1.0
  Si  Si23  1  0.50000000  0.50000000  0.00000000  1.0
  O  O24  1  0.06157300  0.70197000  0.44942700  1.0
  O  O25  1  0.47631900  0.61901100  0.43724600  1.0
  O  O26  1  0.06823500  0.13098900  0.35730800  1.0
  O  O27  1  0.98521400  0.32934600  0.26289500  1.0
  O  O28  1  0.26478600  0.02768100  0.84413200  1.0
  O  O29  1  0.45197000  0.50254300  0.14039700  1.0
  O  O30  1  0.36214600  0.31157300  0.85960300  1.0
  O  O31  1  0.78907300  0.72631900  0.35730800  1.0
  O  O32  1  0.77768100  0.43354900  0.26289500  1.0
  O  O33  1  0.36901100  0.43176500  0.64269200  1.0
  O  O34  1  0.47231900  0.23521400  0.15586800  1.0
  O  O35  1  0.88098900  0.02368100  0.56275400  1.0
  O  O36  1  0.17065400  0.51478600  0.73710500  1.0
  O  O37  1  0.07934600  0.31645100  0.84413200  1.0
  O  O38  1  0.46092700  0.31823500  0.43724600  1.0
  O  O39  1  0.99745700  0.04803000  0.85960300  1.0
  O  O40  1  0.18176500  0.03907300  0.56275400  1.0
  O  O41  1  0.18842700  0.13785400  0.14039700  1.0
  O  O42  1  0.18354900  0.42065400  0.15586800  1.0
  O  O43  1  0.25254300  0.61214600  0.55057300  1.0
  O  O44  1  0.79803000  0.43842700  0.55057300  1.0
  O  O45  1  0.77368100  0.71092700  0.64269200  1.0
  O  O46  1  0.06645100  0.72231900  0.73710500  1.0
  O  O47  1  0.88785400  0.24745700  0.44942700  1.0
  O  O48  1  0.68842700  0.54803000  0.05057300  1.0
  O  O49  1  0.27368100  0.63098900  0.06275400  1.0
  O  O50  1  0.68176500  0.11901100  0.14269200  1.0
  O  O51  1  0.76478600  0.92065400  0.23710500  1.0
  O  O52  1  0.48521400  0.22231900  0.65586800  1.0
  O  O53  1  0.29803000  0.74745700  0.35960300  1.0
  O  O54  1  0.38785400  0.93842700  0.64039700  1.0
  O  O55  1  0.96092700  0.52368100  0.14269200  1.0
  O  O56  1  0.97231900  0.81645100  0.23710500  1.0
  O  O57  1  0.38098900  0.81823500  0.85730800  1.0
  O  O58  1  0.27768100  0.01478600  0.34413200  1.0
  O  O59  1  0.86901100  0.22631900  0.93724600  1.0
  O  O60  1  0.57934600  0.73521400  0.76289500  1.0
  O  O61  1  0.67065400  0.93354900  0.65586800  1.0
  O  O62  1  0.28907300  0.93176500  0.06275400  1.0
  O  O63  1  0.75254300  0.20197000  0.64039700  1.0
  O  O64  1  0.56823500  0.21092700  0.93724600  1.0
  O  O65  1  0.56157300  0.11214600  0.35960300  1.0
  O  O66  1  0.56645100  0.82934600  0.34413200  1.0
  O  O67  1  0.49745700  0.63785400  0.94942700  1.0
  O  O68  1  0.95197000  0.81157300  0.94942700  1.0
  O  O69  1  0.97631900  0.53907300  0.85730800  1.0
  O  O70  1  0.68354900  0.52768100  0.76289500  1.0
  O  O71  1  0.86214600  0.00254300  0.05057300  1.0

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