La2B4OsRh4
High-Entropy Materials HEAMP-ID: mp-3251952 · Space group: F222 (#22)
Basic Information
Formula
La2B4OsRh4
MP-ID
mp-3251952
Elements
4
Sites
11
Density
9.7193
g/cm³
Volume
157.68
ų
Cell a
7.5735
Å
Cell b
6.3622
Å
Cell c
5.6840
Å
α Angle
77.68
°
β Angle
55.16
°
γ Angle
47.16
°
Space Group
F222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oF
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.89 | 4.9592 | 8.6 | (1,0,1) |
| 19.89 | 4.4630 | 5.5 | (1,0,0) |
| 19.89 | 4.4630 | 5.5 | (1,1,1) |
| 23.74 | 3.7481 | 3.7 | (2,1,1) |
| 23.74 | 3.7481 | 3.7 | (0,1,-1) |
| 29.80 | 2.9982 | 56.7 | (2,1,0) |
| 31.25 | 2.8620 | 11.1 | (2,2,0) |
| 32.47 | 2.7574 | 2.7 | (2,0,1) |
| 32.47 | 2.7574 | 2.7 | (2,1,2) |
| 35.94 | 2.4987 | 2.4 | (1,0,-1) |
| 36.23 | 2.4796 | 52.9 | (2,0,2) |
| 36.24 | 2.4788 | 57.1 | (3,2,1) |
| 37.10 | 2.4232 | 100.0 | (1,-1,0) |
| 39.55 | 2.2788 | 8.1 | (3,1,1) |
| 39.55 | 2.2788 | 24.2 | (0,2,-1) |
| 43.73 | 2.0702 | 4.4 | (3,2,0) |
| 43.73 | 2.0702 | 1.5 | (2,2,-1) |
| 45.51 | 1.9931 | 34.1 | (2,1,-1) |
| 47.66 | 1.9080 | 1.1 | (3,3,0) |
| 48.58 | 1.8741 | 8.5 | (4,2,2) |
| 49.27 | 1.8494 | 8.0 | (3,1,0) |
| 49.27 | 1.8494 | 8.0 | (3,3,2) |
| 50.79 | 1.7976 | 1.0 | (1,-1,-1) |
| 51.25 | 1.7827 | 1.2 | (4,2,1) |
Energy Properties
Formation Energy/atom
-0.74608
eV/atom
Energy/atom
-22.41927
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4193
eV/atom
Volume/atom
14.33
ų
c/a Ratio
0.7505
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.364
Element Family
Metalloid-Nonmetal
Solute Fraction
0.636
Interstitial Fraction
0.364
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2637
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5060
J/mol·K
Ω Parameter
0.8914
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.520%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4233
smaller = more stable mixing
VEC
5.636
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.753
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9115
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251952
Reference Citation
The crystal structure and related material properties of La2B4OsRh4 were obtained from the Materials Project database (MP-ID: mp-3251952, 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_La2B4OsRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57349672
_cell_length_b 6.36219518
_cell_length_c 5.68398774
_cell_angle_alpha 77.68384881
_cell_angle_beta 55.15762634
_cell_angle_gamma 47.15852732
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2B4OsRh4
_chemical_formula_sum 'La2 B4 Os1 Rh4'
_cell_volume 157.67886614
_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 0.85908394 0.85908394 0.14091606 1.0
La La1 1 0.14091606 0.14091606 0.85908394 1.0
B B2 1 0.78513981 0.47646175 0.53991149 1.0
B B3 1 0.19848695 0.53991149 0.47646175 1.0
B B4 1 0.53991149 0.19848695 0.78513981 1.0
B B5 1 0.47646175 0.78513981 0.19848695 1.0
Os Os6 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh7 1 0.49817657 0.49817657 0.00182343 1.0
Rh Rh8 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh9 1 0.00182343 0.00182343 0.49817657 1.0
Rh Rh10 1 0.25000000 0.25000000 0.25000000 1.0
