BaMgCr4O8

High-Entropy Materials HEA

MP-ID: mp-1044283 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

BaMgCr4O8

MP-ID

mp-1044283

Elements

Sites

Density

4.4458

g/cm³

Volume

185.86

Å³

Cell a

5.4015

Cell b

5.4015

Cell c

7.3559

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
12.03	7.3559	16.9	(0,0,0,1)
18.97	4.6778	3.7	(1,0,-1,0)
22.53	3.9473	29.7	(1,0,-1,1)
24.20	3.6780	4.5	(0,0,0,2)
30.93	2.8913	100.0	(1,0,-1,2)
33.17	2.7007	89.6	(2,-1,-1,0)
35.41	2.5353	10.9	(1,1,-2,1)
35.41	2.5353	21.9	(2,-1,-1,1)
36.65	2.4520	12.8	(0,0,0,3)
40.47	2.2290	8.2	(2,0,-2,1)
41.48	2.1769	3.1	(2,-1,-1,2)
41.58	2.1717	4.8	(1,0,-1,3)
45.98	1.9736	35.5	(2,0,-2,2)
49.57	1.8390	10.0	(0,0,0,4)
50.26	1.8154	6.8	(2,-1,-1,3)
53.29	1.7191	2.4	(2,1,-3,1)
53.29	1.7191	4.8	(3,-1,-2,1)
54.20	1.6924	1.4	(2,0,-2,3)
57.87	1.5935	11.3	(2,1,-3,2)
57.87	1.5935	22.5	(3,-1,-2,2)
59.26	1.5593	27.5	(3,0,-3,0)
60.72	1.5254	1.9	(3,0,-3,1)
60.95	1.5201	36.8	(2,-1,-1,4)
65.04	1.4341	2.2	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-2.18479

eV/atom

Energy/atom

-8.02374

eV/atom

Energy above Hull

0.4312

eV/atom

Uncorrected Energy

-7.0600

eV/atom

Volume/atom

13.28

Å³

c/a Ratio

1.3618

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9988

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.064560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

8.2754

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.483%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9917

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.839

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkvj aaadzzlu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044283

Reference Citation

The crystal structure and related material properties of BaMgCr4O8 were obtained from the Materials Project database (MP-ID: mp-1044283, 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_BaMgCr4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40147339
_cell_length_b   5.40147339
_cell_length_c   7.35593200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgCr4O8
_chemical_formula_sum   'Ba1 Mg1 Cr4 O8'
_cell_volume   185.86296128
_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
  Ba  Ba0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr2  1  0.33333300  0.66666700  0.74160700  1.0
  Cr  Cr3  1  0.66666700  0.33333300  0.74160700  1.0
  Cr  Cr4  1  0.33333300  0.66666700  0.25839300  1.0
  Cr  Cr5  1  0.66666700  0.33333300  0.25839300  1.0
  O  O6  1  0.31337700  0.31337700  0.67802600  1.0
  O  O7  1  0.68662300  0.00000000  0.67802600  1.0
  O  O8  1  0.00000000  0.68662300  0.67802600  1.0
  O  O9  1  0.68662300  0.68662300  0.32197400  1.0
  O  O10  1  0.00000000  0.31337700  0.32197400  1.0
  O  O11  1  0.31337700  0.00000000  0.32197400  1.0
  O  O12  1  0.33333300  0.66666700  0.00000000  1.0
  O  O13  1  0.66666700  0.33333300  0.00000000  1.0

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