Basic Information
Formula
TmNiP
MP-ID
mp-1102558
Elements
3
Sites
12
Density
8.8876
g/cm³
Volume
193.27
ų
Cell a
3.8434
Å
Cell b
3.8434
Å
Cell c
15.1048
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.98
°
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 |
|---|---|---|---|
| 23.56 | 3.7762 | 7.6 | (0,0,0,4) |
| 26.78 | 3.3291 | 32.6 | (1,0,-1,0) |
| 26.79 | 3.3281 | 16.3 | (1,-1,0,0) |
| 27.43 | 3.2511 | 2.2 | (1,0,-1,1) |
| 27.44 | 3.2502 | 1.1 | (1,-1,0,1) |
| 35.96 | 2.4972 | 100.0 | (1,0,-1,4) |
| 35.97 | 2.4968 | 50.0 | (1,-1,0,4) |
| 40.31 | 2.2372 | 1.3 | (1,0,-1,5) |
| 47.29 | 1.9223 | 17.0 | (1,1,-2,0) |
| 47.30 | 1.9217 | 34.0 | (2,-1,-1,0) |
| 48.20 | 1.8881 | 15.8 | (0,0,0,8) |
| 53.49 | 1.7131 | 2.0 | (1,1,-2,4) |
| 53.50 | 1.7127 | 4.1 | (2,-1,-1,4) |
| 55.18 | 1.6646 | 4.7 | (2,0,-2,0) |
| 55.20 | 1.6641 | 2.4 | (2,-2,0,0) |
| 55.99 | 1.6424 | 9.2 | (1,0,-1,8) |
| 56.00 | 1.6422 | 4.6 | (1,-1,0,8) |
| 60.81 | 1.5232 | 21.5 | (2,0,-2,4) |
| 60.83 | 1.5228 | 10.7 | (2,-2,0,4) |
| 69.82 | 1.3470 | 10.2 | (1,1,-2,8) |
| 69.84 | 1.3468 | 20.5 | (2,-1,-1,8) |
| 75.56 | 1.2584 | 1.9 | (2,1,-3,0) |
| 75.58 | 1.2581 | 1.9 | (3,-1,-2,0) |
| 75.59 | 1.2580 | 1.9 | (3,-2,-1,0) |
Energy Properties
Formation Energy/atom
-1.21570
eV/atom
Energy/atom
-6.44174
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.0332
eV/atom
Volume/atom
16.11
ų
c/a Ratio
3.9301
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
Tm · 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
Tm-rich Multi-Component
Matrix Element
Tm · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102558
Reference Citation
The crystal structure and related material properties of TmNiP were obtained from the Materials Project database (MP-ID: mp-1102558, 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_TmNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84335968
_cell_length_b 3.84335968
_cell_length_c 15.10479553
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.97976111
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmNiP
_chemical_formula_sum 'Tm4 Ni4 P4'
_cell_volume 193.26627440
_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
Tm Tm0 1 0.00000000 -0.00000000 0.50000000 1.0
Tm Tm1 1 0.00000000 -0.00000000 0.00000000 1.0
Tm Tm2 1 0.00002822 0.99997178 0.75000000 1.0
Tm Tm3 1 0.99997178 0.00002822 0.25000000 1.0
Ni Ni4 1 0.66660736 0.33339264 0.62982766 1.0
Ni Ni5 1 0.33339264 0.66660736 0.37017234 1.0
Ni Ni6 1 0.33339264 0.66660736 0.12982766 1.0
Ni Ni7 1 0.66660736 0.33339264 0.87017234 1.0
P P8 1 0.66662405 0.33337595 0.12210602 1.0
P P9 1 0.33337595 0.66662405 0.87789398 1.0
P P10 1 0.33337595 0.66662405 0.62210602 1.0
P P11 1 0.66662405 0.33337595 0.37789398 1.0
