Li4NiB4Rh5
高熵材料 HEAMP-ID: mp-3295469 · Space group: P2/m (#10)
Basic Information
Formula
Li4NiB4Rh5
MP-ID
mp-3295469
Elements
4
Sites
14
Density
7.1938
g/cm³
Volume
148.71
ų
Cell a
2.8271
Å
Cell b
5.7754
Å
Cell c
9.1078
Å
α Angle
90.20
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 9.71 | 9.1077 | 1.1 | (0,0,1) |
| 15.34 | 5.7754 | 2.6 | (0,1,0) |
| 18.16 | 4.8850 | 26.0 | (0,1,-1) |
| 18.22 | 4.8699 | 27.1 | (0,1,1) |
| 19.49 | 4.5539 | 58.4 | (0,0,2) |
| 24.86 | 3.5819 | 4.9 | (0,1,-2) |
| 24.94 | 3.5700 | 22.6 | (0,1,2) |
| 29.42 | 3.0359 | 4.0 | (0,0,3) |
| 31.65 | 2.8271 | 100.0 | (1,0,0) |
| 32.50 | 2.7554 | 47.0 | (0,2,-1) |
| 32.56 | 2.7499 | 24.3 | (0,2,1) |
| 33.29 | 2.6911 | 24.7 | (0,1,-3) |
| 33.39 | 2.6835 | 14.1 | (0,1,3) |
| 36.73 | 2.4469 | 6.9 | (1,1,-1) |
| 36.76 | 2.4450 | 7.4 | (1,1,1) |
| 36.80 | 2.4425 | 22.0 | (0,2,-2) |
| 36.92 | 2.4349 | 33.4 | (0,2,2) |
| 37.44 | 2.4019 | 19.9 | (1,0,2) |
| 39.58 | 2.2769 | 36.6 | (0,0,4) |
| 40.66 | 2.2192 | 2.7 | (1,1,-2) |
| 40.71 | 2.2163 | 13.4 | (1,1,2) |
| 42.63 | 2.1207 | 12.6 | (0,1,-4) |
| 42.74 | 2.1158 | 10.7 | (0,1,4) |
| 43.16 | 2.0959 | 13.7 | (0,2,-3) |
Energy Properties
Formation Energy/atom
-0.49862
eV/atom
Energy/atom
-12.75541
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.7554
eV/atom
Volume/atom
10.62
ų
c/a Ratio
3.2216
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.357
Element Family
4d-TM
Solute Fraction
0.643
Interstitial Fraction
0.286
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2721
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5762
J/mol·K
Ω Parameter
0.3336
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.243%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5399
smaller = more stable mixing
VEC
5.071
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-54.621
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9176
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295469
Reference Citation
The crystal structure and related material properties of Li4NiB4Rh5 were obtained from the Materials Project database (MP-ID: mp-3295469, 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_Li4NiB4Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82707821
_cell_length_b 5.77542085
_cell_length_c 9.10775310
_cell_angle_alpha 90.19710671
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4NiB4Rh5
_chemical_formula_sum 'Li4 Ni1 B4 Rh5'
_cell_volume 148.70656389
_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
Li Li0 1 0.50000000 0.33782685 0.07545138 1.0
Li Li1 1 0.50000000 0.66217315 0.92454862 1.0
Li Li2 1 0.50000000 0.16938876 0.56243111 1.0
Li Li3 1 0.50000000 0.83061124 0.43756889 1.0
Ni Ni4 1 0.00000000 0.50000000 0.50000000 1.0
B B5 1 0.50000000 0.06194389 0.82488713 1.0
B B6 1 0.50000000 0.56061233 0.66040137 1.0
B B7 1 0.50000000 0.43938767 0.33959863 1.0
B B8 1 0.50000000 0.93805611 0.17511287 1.0
Rh Rh9 1 0.00000000 0.33461482 0.77214432 1.0
Rh Rh10 1 0.00000000 0.16870308 0.29018332 1.0
Rh Rh11 1 0.00000000 0.66538518 0.22785568 1.0
Rh Rh12 1 0.00000000 0.83129692 0.70981668 1.0
Rh Rh13 1 0.00000000 0.00000000 0.00000000 1.0
