Basic Information
Formula
LaNiP
MP-ID
mp-1102069
Elements
3
Sites
12
Density
6.6168
g/cm³
Volume
229.45
ų
Cell a
4.0121
Å
Cell b
4.0121
Å
Cell c
16.4592
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 |
|---|---|---|---|
| 21.60 | 4.1148 | 3.2 | (0,0,0,4) |
| 25.64 | 3.4746 | 11.5 | (1,-1,0,0) |
| 25.64 | 3.4746 | 23.0 | (1,0,-1,0) |
| 26.21 | 3.3997 | 1.2 | (1,-1,0,1) |
| 26.21 | 3.3997 | 2.3 | (1,0,-1,1) |
| 30.45 | 2.9354 | 2.9 | (1,0,-1,3) |
| 33.76 | 2.6547 | 50.0 | (1,-1,0,4) |
| 33.76 | 2.6547 | 100.0 | (1,0,-1,4) |
| 37.64 | 2.3897 | 1.2 | (1,0,-1,5) |
| 44.01 | 2.0574 | 18.6 | (0,0,0,8) |
| 45.20 | 2.0061 | 34.4 | (2,-1,-1,0) |
| 45.20 | 2.0061 | 17.2 | (1,1,-2,0) |
| 50.62 | 1.8032 | 1.8 | (2,-1,-1,4) |
| 51.63 | 1.7703 | 10.7 | (1,0,-1,8) |
| 52.69 | 1.7373 | 1.7 | (2,-2,0,0) |
| 52.69 | 1.7373 | 3.4 | (2,0,-2,0) |
| 57.59 | 1.6005 | 10.5 | (2,-2,0,4) |
| 57.59 | 1.6005 | 21.0 | (2,0,-2,4) |
| 64.92 | 1.4363 | 22.6 | (2,-1,-1,8) |
| 64.92 | 1.4363 | 11.3 | (1,1,-2,8) |
| 71.01 | 1.3274 | 1.4 | (2,-2,0,8) |
| 71.01 | 1.3274 | 2.8 | (2,0,-2,8) |
| 71.89 | 1.3133 | 1.3 | (3,-2,-1,0) |
| 71.89 | 1.3133 | 1.3 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
-1.16715
eV/atom
Energy/atom
-6.54436
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.1709
eV/atom
Volume/atom
19.12
ų
c/a Ratio
4.1024
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
La · 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
La-rich Multi-Component
Matrix Element
La · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102069
Reference Citation
The crystal structure and related material properties of LaNiP were obtained from the Materials Project database (MP-ID: mp-1102069, 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_LaNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01210724
_cell_length_b 4.01210724
_cell_length_c 16.45916914
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001814
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNiP
_chemical_formula_sum 'La4 Ni4 P4'
_cell_volume 229.44760356
_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
La La0 1 -0.00000000 -0.00000000 0.50000000 1.0
La La1 1 -0.00000000 -0.00000000 0.00000000 1.0
La La2 1 -0.00000000 -0.00000000 0.25000000 1.0
La La3 1 -0.00000000 -0.00000000 0.75000000 1.0
Ni Ni4 1 0.33333300 0.66666700 0.37630083 1.0
Ni Ni5 1 0.66666700 0.33333300 0.62369917 1.0
Ni Ni6 1 0.66666700 0.33333300 0.87630083 1.0
Ni Ni7 1 0.33333300 0.66666700 0.12369917 1.0
P P8 1 0.33333300 0.66666700 0.87448728 1.0
P P9 1 0.66666700 0.33333300 0.12551272 1.0
P P10 1 0.66666700 0.33333300 0.37448728 1.0
P P11 1 0.33333300 0.66666700 0.62551272 1.0
