BeCrOs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1096122 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

BeCrOs2

MP-ID

mp-1096122

Elements

Sites

Density

1.1985

g/cm³

Volume

611.68

Å³

Cell a

9.6090

Cell b

9.6090

Cell c

9.6090

α Angle

125.72

β Angle

116.42

γ Angle

88.35

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
10.84	8.1597	100.0	(1,0,0)
11.96	7.3971	2.3	(0,1,0)
12.85	6.8915	34.7	(1,1,-1)
13.36	6.6274	1.8	(0,0,1)
17.52	5.0623	17.4	(1,-1,1)
18.57	4.7769	1.7	(1,1,0)
20.26	4.3833	6.1	(1,-1,-1)
21.24	4.1838	22.2	(2,1,-1)
21.27	4.1777	1.3	(1,0,1)
21.78	4.0799	20.9	(2,0,0)
23.03	3.8614	18.0	(0,1,1)
24.06	3.6986	8.1	(0,2,0)
25.86	3.4458	6.9	(2,2,-2)
26.91	3.3137	6.2	(0,0,2)
27.20	3.2780	12.1	(2,-1,1)
29.52	3.0264	9.8	(1,2,0)
29.92	2.9864	9.5	(1,1,1)
31.40	2.8485	8.3	(3,1,-1)
32.93	2.7199	7.3	(3,0,0)
33.07	2.7089	3.7	(1,3,-1)
33.70	2.6598	6.9	(3,2,-2)
34.16	2.6251	6.8	(1,0,2)
35.46	2.5312	3.0	(2,-2,2)
37.66	2.3885	5.2	(2,2,0)

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Energy Properties

Formation Energy/atom

3.87918

eV/atom

Energy/atom

-5.08262

eV/atom

Energy above Hull

3.9619

eV/atom

Uncorrected Energy

-5.0826

eV/atom

Volume/atom

152.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8926

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001460

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

0.7069

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.368%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2942

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.647

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Os-rich Multi-Component

Matrix Element

Os · 0.500

Related Tasks

Related computation task IDs (1)

aaaeckrr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1096122

Reference Citation

The crystal structure and related material properties of BeCrOs2 were obtained from the Materials Project database (MP-ID: mp-1096122, 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_BeCrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.60902820
_cell_length_b   9.60902820
_cell_length_c   9.60902820
_cell_angle_alpha   125.72049134
_cell_angle_beta   116.41723143
_cell_angle_gamma   88.35331327
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrOs2
_chemical_formula_sum   'Be1 Cr1 Os2'
_cell_volume   611.67930168
_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
  Be  Be0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.00000000  0.50000000  0.50000000  1.0
  Os  Os2  1  0.00000000  0.26055100  0.26055100  1.0
  Os  Os3  1  0.00000000  0.73944900  0.73944900  1.0

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