Lu2Ni12P7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-974057 · Space group: P-6 (#174)
Basic Information
Formula
Lu2Ni12P7
MP-ID
mp-974057
Elements
3
Sites
21
Density
8.4092
g/cm³
Volume
251.00
ų
Cell a
8.9352
Å
Cell b
8.9352
Å
Cell c
3.6300
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.43 | 7.7384 | 5.5 | (1,0,-1,0) |
| 11.44 | 7.7384 | 5.6 | (0,1,-1,0) |
| 11.44 | 7.7380 | 5.6 | (1,-1,0,0) |
| 19.87 | 4.4678 | 8.4 | (1,1,-2,0) |
| 19.87 | 4.4676 | 8.4 | (2,-1,-1,0) |
| 19.87 | 4.4676 | 8.4 | (1,-2,1,0) |
| 22.99 | 3.8692 | 2.7 | (2,0,-2,0) |
| 22.99 | 3.8692 | 2.7 | (0,2,-2,0) |
| 22.99 | 3.8690 | 2.7 | (2,-2,0,0) |
| 27.13 | 3.2864 | 16.1 | (1,0,-1,1) |
| 27.13 | 3.2864 | 8.0 | (0,1,-1,-1) |
| 27.13 | 3.2864 | 8.0 | (0,1,-1,1) |
| 27.13 | 3.2864 | 16.0 | (1,-1,0,1) |
| 30.56 | 2.9249 | 3.0 | (2,1,-3,0) |
| 30.56 | 2.9249 | 10.5 | (1,2,-3,0) |
| 30.57 | 2.9248 | 10.5 | (3,-1,-2,0) |
| 30.57 | 2.9248 | 3.0 | (1,-3,2,0) |
| 30.57 | 2.9247 | 3.0 | (3,-2,-1,0) |
| 30.57 | 2.9247 | 10.5 | (2,-3,1,0) |
| 31.76 | 2.8174 | 1.4 | (1,1,-2,-1) |
| 31.76 | 2.8174 | 1.4 | (1,1,-2,1) |
| 31.76 | 2.8173 | 2.8 | (2,-1,-1,1) |
| 31.76 | 2.8173 | 1.4 | (1,-2,1,1) |
| 31.76 | 2.8173 | 1.4 | (1,-2,1,-1) |
Energy Properties
Formation Energy/atom
-0.76471
eV/atom
Energy/atom
-6.30344
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.2678
eV/atom
Volume/atom
11.95
ų
c/a Ratio
0.4063
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
Ni · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9099
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5651
J/mol·K
Ω Parameter
0.4225
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.246%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2532
smaller = more stable mixing
VEC
7.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.857
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8282
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.725
Family
Ni-based Alloy
Matrix Element
Ni · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974057
Reference Citation
The crystal structure and related material properties of Lu2Ni12P7 were obtained from the Materials Project database (MP-ID: mp-974057, 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_Lu2Ni12P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93524332
_cell_length_b 8.93517015
_cell_length_c 3.63003947
_cell_angle_alpha 90.00001437
_cell_angle_beta 90.00000259
_cell_angle_gamma 119.99659741
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Ni12P7
_chemical_formula_sum 'Lu2 Ni12 P7'
_cell_volume 250.99558308
_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
Lu Lu0 1 0.33335745 0.66666967 0.00000034 1.0
Lu Lu1 1 0.66677480 0.33340270 0.50000070 1.0
Ni Ni2 1 0.15292063 0.27544178 -0.00000030 1.0
Ni Ni3 1 0.72456474 0.87751984 -0.00000030 1.0
Ni Ni4 1 0.12241601 0.84698170 0.00000021 1.0
Ni Ni5 1 0.38178825 0.43329125 0.49999953 1.0
Ni Ni6 1 0.56682400 0.94852792 0.50000003 1.0
Ni Ni7 1 0.05140798 0.61819899 0.49999999 1.0
Ni Ni8 1 0.43469386 0.06284324 0.00000106 1.0
Ni Ni9 1 0.93710827 0.37179857 -0.00000009 1.0
Ni Ni10 1 0.62825488 0.56538634 0.00000071 1.0
Ni Ni11 1 0.21576265 0.09374670 0.49999960 1.0
Ni Ni12 1 0.90618479 0.12202336 0.49999838 1.0
Ni Ni13 1 0.87791362 0.78413715 0.50000065 1.0
P P14 1 0.11263902 0.40678951 0.49999961 1.0
P P15 1 0.59322605 0.70587859 0.50000016 1.0
P P16 1 0.29413851 0.88733030 0.50000047 1.0
P P17 1 0.40932143 0.29543671 -0.00000027 1.0
P P18 1 0.70461961 0.11389978 -0.00000020 1.0
P P19 1 0.88609614 0.59069125 -0.00000008 1.0
P P20 1 -0.00001369 0.00000266 -0.00000023 1.0
