LaBeOs2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631487 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

LaBeOs2

MP-ID

mp-631487

Elements

Sites

Density

12.7303

g/cm³

Volume

68.92

Å³

Cell a

4.6021

Cell b

4.6021

Cell c

4.6021

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 12)

2θ	d (Å)	I	hkl
23.68	3.7576	31.6	(1,1,1)
27.41	3.2542	8.2	(1,1,0)
39.15	2.3011	100.0	(2,1,1)
46.26	1.9624	16.6	(2,2,1)
48.45	1.8788	2.3	(2,2,2)
56.56	1.6271	17.3	(2,2,0)
62.17	1.4931	7.0	(3,1,1)
63.97	1.4553	3.0	(3,2,1)
70.94	1.3285	35.3	(3,3,2)
75.97	1.2525	5.2	(3,3,3)
84.14	1.1505	11.4	(4,2,2)
88.98	1.1001	5.5	(4,3,2)

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Energy Properties

Formation Energy/atom

0.67493

eV/atom

Energy/atom

-7.10761

eV/atom

Energy above Hull

0.8058

eV/atom

Uncorrected Energy

-7.1076

eV/atom

Volume/atom

17.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

145.865

GPa

G_VRH

-334.671

GPa

Young's Modulus E

GPa

Poisson Ratio ν

5.377

Pugh Ratio K/G

-0.436

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

143.432

Lame λ

368.979

GPa

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

0.7519

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.330%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4633

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.917

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

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

143.4320

Homogeneous Poisson ν

5.3770

Homogeneity

5.3770

Related Tasks

Related computation task IDs (5)

aaaddofe aaadnvwr aaadwkea aaaeteov aaafjcuu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631487

Reference Citation

The crystal structure and related material properties of LaBeOs2 were obtained from the Materials Project database (MP-ID: mp-631487, 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_LaBeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.60211256
_cell_length_b   4.60211256
_cell_length_c   4.60211256
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeOs2
_chemical_formula_sum   'La1 Be1 Os2'
_cell_volume   68.92181605
_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
  La  La0  1  0.75000000  0.75000000  0.75000000  1.0
  Be  Be1  1  0.50000000  0.50000000  0.50000000  1.0
  Os  Os2  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os3  1  0.25000000  0.25000000  0.25000000  1.0

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