Basic Information
Formula
TcB2
MP-ID
mp-1019317
Elements
2
Sites
6
Density
7.3833
g/cm³
Volume
53.81
ų
Cell a
2.8907
Å
Cell b
2.8907
Å
Cell c
7.4353
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 |
|---|---|---|---|
| 23.94 | 3.7177 | 100.0 | (0,0,0,2) |
| 35.87 | 2.5034 | 16.1 | (1,-1,0,0) |
| 35.87 | 2.5034 | 16.1 | (1,0,-1,0) |
| 35.87 | 2.5034 | 16.1 | (0,1,-1,0) |
| 37.92 | 2.3726 | 55.9 | (1,-1,0,1) |
| 37.92 | 2.3726 | 55.9 | (1,0,-1,1) |
| 37.92 | 2.3726 | 55.9 | (0,1,-1,1) |
| 43.59 | 2.0765 | 10.6 | (1,-1,0,2) |
| 43.59 | 2.0765 | 10.6 | (1,0,-1,2) |
| 43.59 | 2.0765 | 10.6 | (0,1,-1,2) |
| 49.01 | 1.8588 | 21.3 | (0,0,0,4) |
| 51.91 | 1.7613 | 29.9 | (1,-1,0,3) |
| 51.91 | 1.7613 | 29.9 | (1,0,-1,3) |
| 51.91 | 1.7613 | 29.9 | (0,1,-1,3) |
| 62.20 | 1.4924 | 5.1 | (1,-1,0,4) |
| 62.20 | 1.4924 | 5.1 | (1,0,-1,4) |
| 62.20 | 1.4924 | 5.1 | (0,1,-1,4) |
| 64.47 | 1.4454 | 10.6 | (2,-1,-1,0) |
| 64.47 | 1.4454 | 10.6 | (1,-2,1,0) |
| 64.47 | 1.4454 | 10.6 | (1,1,-2,0) |
| 69.82 | 1.3471 | 10.3 | (2,-1,-1,2) |
| 69.82 | 1.3471 | 10.3 | (1,-2,1,2) |
| 69.82 | 1.3471 | 10.3 | (1,1,-2,2) |
| 74.17 | 1.2785 | 6.1 | (1,-1,0,5) |
Energy Properties
Formation Energy/atom
-0.47248
eV/atom
Energy/atom
-14.02494
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.0249
eV/atom
Volume/atom
8.97
ų
c/a Ratio
2.5721
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
309.759
GPa
GVRH
240.891
GPa
Young's Modulus E
573.903
GPa
Poisson Ratio ν
0.191
Pugh Ratio K/G
1.286
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.337
Lame λ
149.165
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
B · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019317
Reference Citation
The crystal structure and related material properties of TcB2 were obtained from the Materials Project database (MP-ID: mp-1019317, 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_TcB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89072041
_cell_length_b 2.89071586
_cell_length_c 7.43531289
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00008275
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcB2
_chemical_formula_sum 'Tc2 B4'
_cell_volume 53.80727683
_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
Tc Tc0 1 0.33333363 0.66666718 0.25000000 1.0
Tc Tc1 1 0.66666637 0.33333282 0.75000000 1.0
B B2 1 0.33333297 0.66666537 0.95204626 1.0
B B3 1 0.66666703 0.33333463 0.04795374 1.0
B B4 1 0.66666703 0.33333463 0.45204626 1.0
B B5 1 0.33333297 0.66666537 0.54795374 1.0
