LaB2OsRh

High-Entropy Materials HEA

MP-ID: mp-3251077 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

LaB2OsRh

MP-ID

mp-3251077

Elements

Sites

Density

9.8215

g/cm³

Volume

153.40

Å³

Cell a

6.9777

Cell b

6.1009

Cell c

5.6206

α Angle

72.94

β Angle

56.70

γ Angle

50.36

Space Group

F222

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
18.96	4.6796	16.3	(1,1,1)
19.13	4.6400	7.2	(1,0,1)
25.71	3.4655	9.5	(2,1,1)
28.13	3.1720	2.8	(0,1,1)
30.89	2.8952	100.0	(2,2,1)
33.06	2.7096	8.4	(1,2,1)
33.35	2.6865	2.5	(2,1,2)
34.24	2.6186	94.8	(1,-1,0)
34.42	2.6057	4.6	(2,2,0)
38.82	2.3200	34.7	(2,0,2)
39.67	2.2720	2.1	(3,2,1)
41.60	2.1708	37.4	(3,2,2)
41.60	2.1708	12.5	(0,1,-2)
44.81	2.0226	1.8	(0,2,1)
45.02	2.0135	1.5	(2,3,1)
46.91	1.9368	16.2	(3,3,1)
48.62	1.8726	1.3	(2,-1,1)
49.34	1.8471	2.4	(3,3,2)
49.34	1.8471	7.1	(3,1,0)
51.54	1.7731	24.1	(2,3,2)
51.88	1.7623	2.4	(3,2,3)
52.09	1.7559	1.2	(3,0,2)
52.84	1.7327	3.6	(4,2,2)
55.06	1.6679	5.8	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.70725

eV/atom

Energy/atom

-25.01904

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0190

eV/atom

Volume/atom

15.34

Å³

c/a Ratio

0.8055

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.0210

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.987%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4263

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.808

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczhl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251077

Reference Citation

The crystal structure and related material properties of LaB2OsRh were obtained from the Materials Project database (MP-ID: mp-3251077, 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_LaB2OsRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97771462
_cell_length_b   6.10088285
_cell_length_c   5.62057801
_cell_angle_alpha   72.93705812
_cell_angle_beta   56.70470924
_cell_angle_gamma   50.35822501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaB2OsRh
_chemical_formula_sum   'La2 B4 Os2 Rh2'
_cell_volume   153.40398159
_cell_formula_units_Z   2
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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  La  La1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.31416154  0.68583846  0.31416154  1.0
  B  B3  1  0.68583846  0.31416154  0.68583846  1.0
  B  B4  1  0.58051305  0.91948695  0.58051305  1.0
  B  B5  1  0.91948695  0.58051305  0.91948695  1.0
  Os  Os6  1  0.61473616  0.61473616  0.88526384  1.0
  Os  Os7  1  0.88526384  0.88526384  0.61473616  1.0
  Rh  Rh8  1  0.63286899  0.63286899  0.36713101  1.0
  Rh  Rh9  1  0.36713101  0.36713101  0.63286899  1.0

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