Basic Information
Formula
LuNiP
MP-ID
mp-1103289
Elements
3
Sites
12
Density
9.2697
g/cm³
Volume
189.62
ų
Cell a
3.8321
Å
Cell b
3.8321
Å
Cell c
14.9102
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 23.87 | 3.7275 | 5.6 | (0,0,0,4) |
| 26.86 | 3.3187 | 22.9 | (1,0,-1,0) |
| 26.86 | 3.3187 | 11.5 | (1,-1,0,0) |
| 27.53 | 3.2394 | 1.5 | (1,0,-1,1) |
| 36.24 | 2.4787 | 100.0 | (1,0,-1,4) |
| 40.68 | 2.2181 | 1.4 | (1,0,-1,5) |
| 47.45 | 1.9161 | 11.4 | (1,1,-2,0) |
| 47.45 | 1.9161 | 22.8 | (2,-1,-1,0) |
| 48.87 | 1.8638 | 10.2 | (0,0,0,8) |
| 53.79 | 1.7041 | 1.5 | (1,1,-2,4) |
| 53.79 | 1.7041 | 3.0 | (2,-1,-1,4) |
| 55.37 | 1.6594 | 3.3 | (2,0,-2,0) |
| 55.37 | 1.6594 | 1.7 | (2,-2,0,0) |
| 56.64 | 1.6251 | 6.4 | (1,0,-1,8) |
| 56.64 | 1.6251 | 3.2 | (1,-1,0,8) |
| 61.13 | 1.5159 | 14.4 | (2,0,-2,4) |
| 61.13 | 1.5159 | 7.2 | (2,-2,0,4) |
| 70.49 | 1.3360 | 6.7 | (1,1,-2,8) |
| 70.49 | 1.3360 | 13.4 | (2,-1,-1,8) |
| 75.85 | 1.2544 | 1.3 | (2,1,-3,0) |
| 75.85 | 1.2544 | 1.3 | (3,-1,-2,0) |
| 75.85 | 1.2544 | 1.3 | (3,-2,-1,0) |
| 76.93 | 1.2393 | 2.7 | (2,0,-2,8) |
| 76.93 | 1.2393 | 1.3 | (2,-2,0,8) |
Energy Properties
Formation Energy/atom
-1.20780
eV/atom
Energy/atom
-6.44689
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.0046
eV/atom
Volume/atom
15.80
ų
c/a Ratio
3.8909
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Lu · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Lu-rich Multi-Component
Matrix Element
Lu · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1103289
Reference Citation
The crystal structure and related material properties of LuNiP were obtained from the Materials Project database (MP-ID: mp-1103289, 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_LuNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83211429
_cell_length_b 3.83211429
_cell_length_c 14.91017335
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998533
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNiP
_chemical_formula_sum 'Lu4 Ni4 P4'
_cell_volume 189.62268635
_cell_formula_units_Z 4
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 0.00000000 -0.00000000 0.50003233 1.0
Lu Lu1 1 0.00000000 -0.00000000 -0.00003001 1.0
Lu Lu2 1 0.00000000 -0.00000000 0.24999357 1.0
Lu Lu3 1 0.00000000 -0.00000000 0.75001054 1.0
Ni Ni4 1 0.33333300 0.66666700 0.36891488 1.0
Ni Ni5 1 0.66666700 0.33333300 0.63114450 1.0
Ni Ni6 1 0.66666700 0.33333300 0.86890698 1.0
Ni Ni7 1 0.33333300 0.66666700 0.13101480 1.0
P P8 1 0.33333300 0.66666700 0.87840397 1.0
P P9 1 0.66666700 0.33333300 0.12158587 1.0
P P10 1 0.66666700 0.33333300 0.37845648 1.0
P P11 1 0.33333300 0.66666700 0.62156509 1.0
