BaMgOs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631498 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

BaMgOs2

MP-ID

mp-631498

Elements

Sites

Density

11.2665

g/cm³

Volume

79.90

Å³

Cell a

4.8345

Cell b

4.8345

Cell c

4.8345

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 13)

2θ	d (Å)	I	hkl
22.52	3.9473	9.6	(1,1,1)
26.07	3.4185	20.4	(1,1,0)
37.20	2.4172	100.0	(2,1,1)
43.92	2.0614	4.9	(2,2,1)
45.98	1.9737	6.2	(2,2,2)
53.62	1.7093	17.5	(2,2,0)
58.88	1.5685	2.1	(3,2,2)
60.57	1.5288	8.4	(3,2,1)
67.06	1.3956	36.0	(3,3,2)
71.73	1.3158	1.6	(3,3,3)
79.26	1.2086	11.3	(4,2,2)
83.68	1.1557	1.6	(4,3,2)
85.15	1.1395	4.2	(4,3,3)

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Energy Properties

Formation Energy/atom

1.32934

eV/atom

Energy/atom

-5.17171

eV/atom

Energy above Hull

1.3495

eV/atom

Uncorrected Energy

-5.1717

eV/atom

Volume/atom

19.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.0894

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.259%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5697

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Os-rich Multi-Component

Matrix Element

Os · 0.500

Related Tasks

Related computation task IDs (2)

aaabxngh aaadclvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631498

Reference Citation

The crystal structure and related material properties of BaMgOs2 were obtained from the Materials Project database (MP-ID: mp-631498, 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_BaMgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83448058
_cell_length_b   4.83448058
_cell_length_c   4.83448058
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgOs2
_chemical_formula_sum   'Ba1 Mg1 Os2'
_cell_volume   79.89773386
_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  0.50000000  0.50000000  1.0
  Os  Os2  1  0.75000000  0.75000000  0.75000000  1.0
  Os  Os3  1  0.25000000  0.25000000  0.25000000  1.0

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