LaBeOs2C

High-Entropy Materials HEA

MP-ID: mp-3248368 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LaBeOs2C

MP-ID

mp-3248368

Elements

Sites

Density

11.7741

g/cm³

Volume

152.43

Å³

Cell a

5.6363

Cell b

5.6363

Cell c

7.1985

α Angle

90.00

β Angle

90.00

γ Angle

138.20

Space Group

Cmcm

Point Group

mmm

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
16.84	5.2655	23.5	(1,-1,0)
20.90	4.2499	3.5	(1,-1,1)
23.68	3.7568	3.1	(1,0,0)
24.74	3.5992	17.2	(0,0,2)
26.77	3.3305	31.3	(1,0,1)
26.77	3.3305	31.3	(0,1,1)
30.07	2.9714	76.6	(1,-1,2)
33.90	2.6445	75.5	(2,-1,0)
33.90	2.6445	75.5	(1,-2,0)
34.51	2.5990	100.0	(1,0,2)
36.19	2.4823	3.4	(2,-1,1)
36.19	2.4823	3.4	(1,-2,1)
36.33	2.4726	40.1	(2,-2,1)
41.35	2.1835	47.6	(1,-1,3)
42.41	2.1311	22.5	(2,-1,2)
42.54	2.1249	6.4	(2,-2,2)
44.82	2.0222	51.5	(1,0,3)
45.09	2.0107	47.4	(1,1,0)
48.46	1.8784	3.5	(2,0,0)
48.81	1.8658	19.0	(3,-2,0)
50.73	1.7996	4.2	(0,0,4)
51.42	1.7770	14.5	(2,-1,3)
51.53	1.7734	9.8	(2,-2,3)
52.10	1.7554	4.7	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.31152

eV/atom

Energy/atom

-30.31160

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.3116

eV/atom

Volume/atom

15.24

Å³

c/a Ratio

1.2772

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Os · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

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

0.5681

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.421%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5193

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.420

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvhg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248368

Reference Citation

The crystal structure and related material properties of LaBeOs2C were obtained from the Materials Project database (MP-ID: mp-3248368, 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_LaBeOs2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63633526
_cell_length_b   5.63633455
_cell_length_c   7.19845156
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   138.19946824
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeOs2C
_chemical_formula_sum   'La2 Be2 Os4 C2'
_cell_volume   152.42580144
_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  0.54202145  0.45797855  0.25000000  1.0
  La  La1  1  0.45797855  0.54202145  0.75000000  1.0
  Be  Be2  1  0.26684467  0.73315533  0.25000000  1.0
  Be  Be3  1  0.73315533  0.26684467  0.75000000  1.0
  Os  Os4  1  0.82156787  0.17843213  0.05876599  1.0
  Os  Os5  1  0.17843213  0.82156787  0.94123401  1.0
  Os  Os6  1  0.17843213  0.82156787  0.55876599  1.0
  Os  Os7  1  0.82156787  0.17843213  0.44123401  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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