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Th2Tc12B7

Alexandria ALEX

Alex-ID: agm005672978 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Th2Tc12B7
Alex-ID
agm005672978
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
277.42
ų
Cell a
3.1077
Å
Cell b
10.1528
Å
Cell c
10.1528
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Tc12B7
Th
2.00 · 9.5%
Tc
12.00 · 57.1%
B
7.00 · 33.3%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
-0.1302
eV/atom
Corrected total energy
-188.7126
eV
Raw total energy
-188.7126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1359
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

ThTcB4 Th7Tc3 Tc7B3

Computed at

2023-06-21 06:25:54.527650

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: agm005672978).

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 agm005672978
data_agm005672978
_cell_length_a     3.10767
_cell_length_b     10.15280
_cell_length_c     10.15280
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       277.41986
_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 0.25015 0.33333 0.66667 1.00000
  Th2 Th 0.74985 0.66667 0.33333 1.00000
  Tc1 Tc 0.25398 0.62158 0.05342 1.00000
  Tc2 Tc 0.25398 0.43185 0.37842 1.00000
  Tc3 Tc 0.25398 0.94658 0.56815 1.00000
  Tc4 Tc 0.74602 0.37842 0.94658 1.00000
  Tc5 Tc 0.74602 0.56815 0.62158 1.00000
  Tc6 Tc 0.74602 0.05342 0.43185 1.00000
  Tc7 Tc 0.26033 0.11625 0.24995 1.00000
  Tc8 Tc 0.26033 0.13369 0.88375 1.00000
  Tc9 Tc 0.26033 0.75005 0.86631 1.00000
  Tc10 Tc 0.73967 0.88375 0.75005 1.00000
  Tc11 Tc 0.73967 0.86631 0.11625 1.00000
  Tc12 Tc 0.73967 0.24995 0.13369 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.24930 0.88426 0.29385 1.00000
  B3 B 0.24930 0.40959 0.11574 1.00000
  B4 B 0.24930 0.70615 0.59040 1.00000
  B5 B 0.75070 0.11574 0.70615 1.00000
  B6 B 0.75070 0.59041 0.88426 1.00000
  B7 B 0.75070 0.29385 0.40960 1.00000
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