Nd2B4OsRh4
High-Entropy Materials HEAMP-ID: mp-3251967 · Space group: F222 (#22)
Basic Information
Formula
Nd2B4OsRh4
MP-ID
mp-3251967
Elements
4
Sites
11
Density
10.0172
g/cm³
Volume
154.76
ų
Cell a
7.5332
Å
Cell b
6.3482
Å
Cell c
5.6281
Å
α Angle
77.70
°
β Angle
55.42
°
γ Angle
46.88
°
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 |
|---|---|---|---|
| 18.08 | 4.9054 | 6.5 | (1,0,1) |
| 20.03 | 4.4334 | 5.9 | (1,0,0) |
| 20.03 | 4.4334 | 5.9 | (1,1,1) |
| 23.90 | 3.7229 | 6.6 | (0,1,-1) |
| 29.91 | 2.9872 | 30.0 | (1,1,-1) |
| 29.91 | 2.9872 | 30.0 | (2,2,1) |
| 31.29 | 2.8586 | 10.1 | (2,2,0) |
| 32.78 | 2.7319 | 2.9 | (2,0,1) |
| 32.78 | 2.7319 | 2.9 | (2,1,2) |
| 36.15 | 2.4849 | 1.1 | (1,0,-1) |
| 36.15 | 2.4849 | 1.1 | (1,2,1) |
| 36.38 | 2.4698 | 58.0 | (1,2,-1) |
| 36.64 | 2.4527 | 52.2 | (2,0,2) |
| 37.40 | 2.4048 | 100.0 | (1,1,2) |
| 39.83 | 2.2635 | 16.9 | (0,1,-2) |
| 39.83 | 2.2635 | 16.9 | (3,2,2) |
| 43.83 | 2.0653 | 2.8 | (2,2,-1) |
| 43.83 | 2.0653 | 2.8 | (3,3,1) |
| 45.70 | 1.9852 | 17.2 | (2,1,-1) |
| 45.70 | 1.9852 | 17.2 | (2,3,1) |
| 47.72 | 1.9058 | 1.2 | (3,3,0) |
| 48.93 | 1.8614 | 7.7 | (0,2,-2) |
| 49.53 | 1.8402 | 7.2 | (1,1,-2) |
| 49.53 | 1.8402 | 7.2 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.73834
eV/atom
Energy/atom
-22.35212
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.3521
eV/atom
Volume/atom
14.07
ų
c/a Ratio
0.7471
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
0.8617
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.428%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4083
smaller = more stable mixing
VEC
5.636
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.872
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-3251967
Reference Citation
The crystal structure and related material properties of Nd2B4OsRh4 were obtained from the Materials Project database (MP-ID: mp-3251967, 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_Nd2B4OsRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53324218
_cell_length_b 6.34818685
_cell_length_c 5.62807841
_cell_angle_alpha 77.69781321
_cell_angle_beta 55.42053107
_cell_angle_gamma 46.88167755
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2B4OsRh4
_chemical_formula_sum 'Nd2 B4 Os1 Rh4'
_cell_volume 154.75831370
_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
Nd Nd0 1 0.85848117 0.85848117 0.14151883 1.0
Nd Nd1 1 0.14151883 0.14151883 0.85848117 1.0
B B2 1 0.19952976 0.53701659 0.47896240 1.0
B B3 1 0.78449325 0.47896240 0.53701659 1.0
B B4 1 0.53701659 0.19952976 0.78449325 1.0
B B5 1 0.47896240 0.78449325 0.19952976 1.0
Os Os6 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh7 1 0.49820320 0.49820320 0.00179680 1.0
Rh Rh8 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.00179680 0.00179680 0.49820320 1.0
Rh Rh10 1 0.50000000 0.50000000 0.50000000 1.0
