Basic Information
Formula
TbNi
MP-ID
mp-999130
Elements
2
Sites
4
Density
9.1221
g/cm³
Volume
79.23
ų
Cell a
3.7226
Å
Cell b
4.2033
Å
Cell c
5.3947
Å
α Angle
90.00
°
β Angle
69.82
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 17.52 | 5.0634 | 1.2 | (0,0,1) |
| 25.49 | 3.4940 | 7.7 | (1,0,0) |
| 27.58 | 3.2342 | 39.7 | (0,1,1) |
| 33.35 | 2.6869 | 100.0 | (1,1,0) |
| 35.46 | 2.5317 | 24.9 | (0,0,2) |
| 35.91 | 2.5006 | 42.6 | (1,0,-1) |
| 41.65 | 2.1687 | 16.9 | (0,1,2) |
| 42.04 | 2.1491 | 47.9 | (1,1,-1) |
| 43.04 | 2.1017 | 27.6 | (0,2,0) |
| 48.94 | 1.8613 | 18.9 | (2,0,1) |
| 50.69 | 1.8010 | 2.7 | (1,2,0) |
| 56.14 | 1.6384 | 9.9 | (1,1,-2) |
| 56.95 | 1.6171 | 12.7 | (0,2,2) |
| 57.09 | 1.6132 | 11.1 | (2,1,0) |
| 57.26 | 1.6089 | 22.1 | (1,2,-1) |
| 58.97 | 1.5662 | 12.0 | (0,1,3) |
| 61.87 | 1.4996 | 9.9 | (2,0,-1) |
| 66.16 | 1.4124 | 8.1 | (2,1,-1) |
| 67.18 | 1.3934 | 14.3 | (2,2,1) |
| 69.63 | 1.3504 | 3.1 | (0,3,1) |
| 69.74 | 1.3484 | 12.5 | (1,0,-3) |
| 72.71 | 1.3005 | 10.2 | (1,3,0) |
| 77.93 | 1.2259 | 2.5 | (0,3,2) |
| 78.20 | 1.2223 | 7.3 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.43575
eV/atom
Energy/atom
-5.64475
eV/atom
Energy above Hull
0.0002
eV/atom
Uncorrected Energy
-22.0096
eV/atom
Volume/atom
19.81
ų
c/a Ratio
1.4492
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
KVRH
76.757
GPa
GVRH
27.534
GPa
Young's Modulus E
73.780
GPa
Poisson Ratio ν
0.340
Pugh Ratio K/G
2.788
Vickers Hardness Est.
1.192
GPa
Ductility
Brittle
Anisotropy
0.665
Lame λ
58.401
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6650
Homogeneous Poisson ν
0.3400
Debye Temperature
332.1
K
Sound Velocity
1,950.7
m/s
Homogeneity
0.3400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999130
Reference Citation
The crystal structure and related material properties of TbNi were obtained from the Materials Project database (MP-ID: mp-999130, 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_TbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72261276
_cell_length_b 4.20332662
_cell_length_c 5.39465066
_cell_angle_alpha 90.00000000
_cell_angle_beta 69.81648537
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNi
_chemical_formula_sum 'Tb2 Ni2'
_cell_volume 79.22848101
_cell_formula_units_Z 2
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
Tb Tb0 1 0.13894307 0.75000000 0.72211386 1.0
Tb Tb1 1 0.86105693 0.25000000 0.27788614 1.0
Ni Ni2 1 0.42928942 0.75000000 0.14142116 1.0
Ni Ni3 1 0.57071058 0.25000000 0.85857884 1.0
