TbB2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-965 · Space group: P6/mmm (#191)
Basic Information
Formula
TbB2
MP-ID
mp-965
Elements
2
Sites
3
Density
8.1279
g/cm³
Volume
36.89
ų
Cell a
3.3055
Å
Cell b
3.3055
Å
Cell c
3.8982
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 22.81 | 3.8982 | 70.2 | (0,0,0,1) |
| 31.25 | 2.8626 | 37.0 | (1,0,-1,0) |
| 31.25 | 2.8626 | 37.0 | (1,-1,0,0) |
| 31.25 | 2.8626 | 37.0 | (0,1,-1,0) |
| 39.04 | 2.3073 | 100.0 | (1,0,-1,1) |
| 39.04 | 2.3073 | 50.0 | (0,1,-1,1) |
| 46.60 | 1.9491 | 16.3 | (0,0,0,2) |
| 55.61 | 1.6527 | 9.6 | (2,-1,-1,0) |
| 55.61 | 1.6527 | 9.6 | (1,1,-2,0) |
| 55.61 | 1.6527 | 9.6 | (1,-2,1,0) |
| 57.18 | 1.6111 | 27.6 | (1,0,-1,2) |
| 57.18 | 1.6111 | 13.8 | (0,1,-1,2) |
| 60.88 | 1.5216 | 10.5 | (2,-1,-1,1) |
| 60.88 | 1.5216 | 10.5 | (1,1,-2,1) |
| 60.88 | 1.5216 | 10.5 | (1,-2,1,1) |
| 65.18 | 1.4313 | 4.6 | (2,0,-2,0) |
| 65.18 | 1.4313 | 4.6 | (2,-2,0,0) |
| 65.18 | 1.4313 | 4.6 | (0,2,-2,0) |
| 70.03 | 1.3436 | 8.9 | (2,0,-2,1) |
| 70.03 | 1.3436 | 8.9 | (2,-2,0,1) |
| 70.03 | 1.3436 | 8.9 | (0,2,-2,1) |
| 72.78 | 1.2994 | 3.1 | (0,0,0,3) |
| 75.41 | 1.2606 | 7.8 | (2,-1,-1,2) |
| 75.41 | 1.2606 | 7.8 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
-0.60868
eV/atom
Energy/atom
-15.91506
eV/atom
Energy above Hull
0.0199
eV/atom
Uncorrected Energy
-15.9151
eV/atom
Volume/atom
12.30
ų
c/a Ratio
1.1793
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
160.306
GPa
GVRH
144.669
GPa
Young's Modulus E
333.641
GPa
Poisson Ratio ν
0.153
Pugh Ratio K/G
1.108
Vickers Hardness Est.
29.561
GPa
Ductility
Ductile
Anisotropy
0.057
Lame λ
63.860
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.609
Family
Binary Alloy
Matrix Element
B · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0570
Homogeneous Poisson ν
0.1530
Debye Temperature
1,212.7
K
Sound Velocity
4,635.2
m/s
Homogeneity
0.1530
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-965
Reference Citation
The crystal structure and related material properties of TbB2 were obtained from the Materials Project database (MP-ID: mp-965, 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_TbB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30546358
_cell_length_b 3.30546125
_cell_length_c 3.89822966
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001298
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB2
_chemical_formula_sum 'Tb1 B2'
_cell_volume 36.88607479
_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
Tb Tb0 1 0.00000000 0.00000000 -0.00000000 1.0
B B1 1 0.33333300 0.66666700 0.50000000 1.0
B B2 1 0.66666700 0.33333300 0.50000000 1.0
