Mg2Cr9O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045889 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg2Cr9O13

MP-ID

mp-1045889

Elements

Sites

Density

4.6871

g/cm³

Volume

256.70

Å³

Cell a

5.3142

Cell b

5.3142

Cell c

16.9868

α Angle

82.34

β Angle

82.34

γ Angle

32.71

Space Group

C2/m

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
5.25	16.8223	2.6	(0,0,1)
10.52	8.4111	100.0	(0,0,2)
15.80	5.6074	4.1	(0,0,3)
17.56	5.0499	11.9	(1,1,0)
19.04	4.6617	1.6	(1,1,-1)
19.20	4.6219	5.3	(1,1,2)
21.13	4.2056	5.9	(0,0,4)
26.49	3.3645	3.9	(0,0,5)
29.47	3.0313	20.3	(1,1,-4)
29.80	2.9986	12.3	(1,1,5)
31.17	2.8692	6.3	(1,0,0)
31.42	2.8470	10.0	(1,0,1)
31.85	2.8101	12.7	(1,0,-1)
32.57	2.7489	21.7	(1,0,2)
33.39	2.6834	28.2	(1,0,-2)
34.01	2.6361	94.1	(1,1,-5)
34.36	2.6098	95.2	(1,1,6)
34.55	2.5961	21.4	(1,0,3)
35.20	2.5495	47.8	(2,2,1)
35.56	2.5249	4.2	(2,2,0)
35.68	2.5165	3.4	(2,2,2)
35.71	2.5144	32.7	(1,0,-3)
36.72	2.4476	7.1	(2,2,-1)
36.96	2.4322	1.1	(2,2,3)

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Energy Properties

Formation Energy/atom

-2.15407

eV/atom

Energy/atom

-8.58998

eV/atom

Energy above Hull

0.2012

eV/atom

Uncorrected Energy

-7.4682

eV/atom

Volume/atom

10.70

Å³

c/a Ratio

3.1965

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.124670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

5.4257

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9231

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.284

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaachnhx aaadxddy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045889

Reference Citation

The crystal structure and related material properties of Mg2Cr9O13 were obtained from the Materials Project database (MP-ID: mp-1045889, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mg2Cr9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31424205
_cell_length_b   5.31424205
_cell_length_c   16.98676687
_cell_angle_alpha   82.34415357
_cell_angle_beta   82.34415357
_cell_angle_gamma   32.70605834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cr9O13
_chemical_formula_sum   'Mg2 Cr9 O13'
_cell_volume   256.69962651
_cell_formula_units_Z   1
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  0.78105700  0.78105700  0.23073100  1.0
  Mg  Mg1  1  0.21894300  0.21894300  0.76926900  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.35601700  0.35601700  0.04255400  1.0
  Cr  Cr4  1  0.64398300  0.64398300  0.95744600  1.0
  Cr  Cr5  1  0.24895500  0.24895500  0.41558000  1.0
  Cr  Cr6  1  0.75104500  0.75104500  0.58442000  1.0
  Cr  Cr7  1  0.06787200  0.06787200  0.12318800  1.0
  Cr  Cr8  1  0.93212800  0.93212800  0.87681200  1.0
  Cr  Cr9  1  0.00331800  0.00331800  0.32893700  1.0
  Cr  Cr10  1  0.99668200  0.99668200  0.67106300  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.14708200  0.14708200  0.22111200  1.0
  O  O13  1  0.85291800  0.85291800  0.77888800  1.0
  O  O14  1  0.69746000  0.69746000  0.07269900  1.0
  O  O15  1  0.30254000  0.30254000  0.92730100  1.0
  O  O16  1  0.43035900  0.43035900  0.14648500  1.0
  O  O17  1  0.56964100  0.56964100  0.85351500  1.0
  O  O18  1  0.36730000  0.36730000  0.30923800  1.0
  O  O19  1  0.63270000  0.63270000  0.69076200  1.0
  O  O20  1  0.60185400  0.60185400  0.38567000  1.0
  O  O21  1  0.39814600  0.39814600  0.61433000  1.0
  O  O22  1  0.87686100  0.87686100  0.47422600  1.0
  O  O23  1  0.12313900  0.12313900  0.52577400  1.0

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