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ThTcB2

Alexandria ALEX

Alex-ID: agm003620101 · Space group: Pnma (#62)

Basic Information

Formula
ThTcB2
Alex-ID
agm003620101
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
227.60
ų
Cell a
3.8609
Å
Cell b
5.9655
Å
Cell c
9.8820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTcB2
Th
4.00 · 25.0%
Tc
4.00 · 25.0%
B
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
-0.3604
eV/atom
Corrected total energy
-130.3393
eV
Raw total energy
-130.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_588_spg62

Decomposition

ThTcB4 Th7Tc3 Tc7B3

Computed at

2022-04-14 04:19:45.748412

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003620101).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003620101
data_agm003620101
_cell_length_a     3.86087
_cell_length_b     5.96551
_cell_length_c     9.88197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.60218
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.75000 0.38252 0.36567 1.00000
  Th2 Th 0.25000 0.61748 0.63433 1.00000
  Th3 Th 0.75000 0.88252 0.13433 1.00000
  Th4 Th 0.25000 0.11748 0.86567 1.00000
  Tc1 Tc 0.75000 0.38605 0.06851 1.00000
  Tc2 Tc 0.25000 0.61395 0.93149 1.00000
  Tc3 Tc 0.75000 0.88605 0.43149 1.00000
  Tc4 Tc 0.25000 0.11395 0.56851 1.00000
  B1 B 0.25000 0.02385 0.33551 1.00000
  B2 B 0.75000 0.97615 0.66449 1.00000
  B3 B 0.25000 0.52385 0.16449 1.00000
  B4 B 0.75000 0.47615 0.83551 1.00000
  B5 B 0.25000 0.22753 0.17913 1.00000
  B6 B 0.75000 0.77247 0.82087 1.00000
  B7 B 0.25000 0.72753 0.32087 1.00000
  B8 B 0.75000 0.27247 0.67913 1.00000
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