MgCoSiO5

High-Entropy Materials HEA

MP-ID: mp-1046674 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

MgCoSiO5

MP-ID

mp-1046674

Elements

Sites

Density

3.8127

g/cm³

Volume

166.65

Å³

Cell a

5.3511

Cell b

5.3511

Cell c

6.7285

α Angle

75.46

β Angle

75.46

γ Angle

107.29

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.56	4.7817	58.2	(1,0,0)
20.61	4.3094	15.8	(1,-1,0)
25.31	3.5188	6.9	(1,-1,1)
27.47	3.2474	6.2	(1,0,-1)
28.66	3.1152	100.0	(1,0,2)
31.12	2.8737	59.5	(1,1,0)
34.91	2.5698	58.4	(2,-1,0)
35.16	2.5524	5.6	(2,0,1)
36.10	2.4883	54.1	(1,-1,2)
37.62	2.3909	1.2	(2,0,0)
38.83	2.3193	3.5	(2,0,2)
40.31	2.2375	6.5	(1,0,-2)
40.60	2.2221	12.2	(2,-1,-1)
41.73	2.1645	6.4	(1,0,3)
41.93	2.1547	11.8	(2,-2,0)
44.41	2.0399	5.7	(2,1,1)
44.60	2.0315	4.7	(2,-2,1)
45.20	2.0059	20.8	(2,1,2)
47.43	1.9170	2.9	(2,0,3)
48.69	1.8701	13.6	(2,1,0)
51.97	1.7594	17.5	(2,-2,2)
53.13	1.7239	1.9	(3,-1,0)
54.05	1.6965	15.5	(3,-1,2)
54.96	1.6706	12.3	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.26951

eV/atom

Energy/atom

-7.13563

eV/atom

Energy above Hull

0.1569

eV/atom

Uncorrected Energy

-6.5015

eV/atom

Volume/atom

10.42

Å³

c/a Ratio

1.2574

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9905

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.9782

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.855%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8605

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.306

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachoji aaadxvzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046674

Reference Citation

The crystal structure and related material properties of MgCoSiO5 were obtained from the Materials Project database (MP-ID: mp-1046674, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_MgCoSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35104788
_cell_length_b   5.35104788
_cell_length_c   6.72849316
_cell_angle_alpha   75.46087920
_cell_angle_beta   75.46087920
_cell_angle_gamma   107.28668065
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCoSiO5
_chemical_formula_sum   'Mg2 Co2 Si2 O10'
_cell_volume   166.64994877
_cell_formula_units_Z   2
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  0.82069400  0.17930600  0.75000000  1.0
  Mg  Mg1  1  0.17930600  0.82069400  0.25000000  1.0
  Co  Co2  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si4  1  0.17092400  0.82907600  0.75000000  1.0
  Si  Si5  1  0.82907600  0.17092400  0.25000000  1.0
  O  O6  1  0.38736800  0.83759400  0.88376400  1.0
  O  O7  1  0.16240600  0.61263200  0.61623600  1.0
  O  O8  1  0.61263200  0.16240600  0.11623600  1.0
  O  O9  1  0.83759400  0.38736800  0.38376400  1.0
  O  O10  1  0.77377400  0.85912200  0.41721600  1.0
  O  O11  1  0.14087800  0.22622600  0.08278400  1.0
  O  O12  1  0.22622600  0.14087800  0.58278400  1.0
  O  O13  1  0.85912200  0.77377400  0.91721600  1.0
  O  O14  1  0.41864800  0.58135200  0.25000000  1.0
  O  O15  1  0.58135200  0.41864800  0.75000000  1.0

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