BaMg6CrO8

High-Entropy Materials HEA

MP-ID: mp-1033461 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

BaMg6CrO8

MP-ID

mp-1033461

Elements

Sites

Density

3.9631

g/cm³

Volume

194.06

Å³

Cell a

8.7502

Cell b

4.7093

Cell c

4.7093

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.11	8.7502	71.6	(1,0,0)
18.84	4.7093	15.6	(0,1,0)
20.30	4.3751	22.1	(2,0,0)
21.43	4.1469	19.2	(1,1,0)
26.77	3.3300	21.1	(0,1,1)
27.83	3.2053	13.4	(2,1,0)
28.68	3.1122	36.2	(1,1,1)
30.65	2.9167	13.9	(3,0,0)
33.83	2.6498	54.4	(2,1,1)
36.23	2.4797	9.5	(3,1,0)
38.22	2.3547	100.0	(0,2,0)
39.64	2.2738	11.2	(1,2,0)
41.14	2.1941	11.7	(3,1,1)
41.27	2.1876	36.7	(4,0,0)
42.94	2.1061	4.0	(0,2,1)
43.65	2.0734	11.6	(2,2,0)
44.23	2.0476	6.3	(1,2,1)
45.73	1.9840	2.6	(4,1,0)
47.94	1.8977	6.3	(2,2,1)
49.77	1.8322	13.3	(3,2,0)
49.88	1.8283	7.0	(4,1,1)
53.68	1.7075	6.1	(3,2,1)
55.16	1.6650	30.6	(0,2,2)
56.06	1.6404	1.0	(5,1,0)

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Energy Properties

Formation Energy/atom

-2.49589

eV/atom

Energy/atom

-6.30455

eV/atom

Energy above Hull

0.3978

eV/atom

Uncorrected Energy

-5.8361

eV/atom

Volume/atom

12.13

Å³

c/a Ratio

0.5382

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

5.2406

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.281%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0781

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.963

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacguun aaacguxx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1033461

Reference Citation

The crystal structure and related material properties of BaMg6CrO8 were obtained from the Materials Project database (MP-ID: mp-1033461, 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_BaMg6CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75022402
_cell_length_b   4.70931995
_cell_length_c   4.70931995
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6CrO8
_chemical_formula_sum   'Ba1 Mg6 Cr1 O8'
_cell_volume   194.05979417
_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  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.26415967  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.73584033  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.26415967  0.50000000  -0.00000000  1.0
  Mg  Mg6  1  0.73584033  0.50000000  0.00000000  1.0
  Cr  Cr7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.28292764  0.00000000  -0.00000000  1.0
  O  O9  1  0.71707236  0.00000000  0.00000000  1.0
  O  O10  1  0.25260420  0.50000000  0.50000000  1.0
  O  O11  1  0.74739580  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  0.00000000  1.0

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