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TcAs8

Alexandria ALEX

Alex-ID: agm005504601 · Space group: I4/mmm (#139)

Basic Information

Formula
TcAs8
Alex-ID
agm005504601
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.67
ų
Cell a
7.4725
Å
Cell b
7.4725
Å
Cell c
7.4725
Å
α angle
94.17
°
β angle
94.17
°
γ angle
148.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcAs8
Tc
1.00 · 11.1%
As
8.00 · 88.9%

Energy & Stability

Energy above hull
0.4249
eV/atom
Formation energy
0.3463
eV/atom
Corrected total energy
-44.4454
eV
Raw total energy
-44.4453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2309
Total magnetisation
1.3992
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Tc2As3 As

Computed at

2023-03-19 12:03:03.321718

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: agm005504601).

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 agm005504601
data_agm005504601
_cell_length_a     7.47252
_cell_length_b     7.47252
_cell_length_c     7.47252
_cell_angle_alpha  94.17005
_cell_angle_beta   94.17005
_cell_angle_gamma  148.71185
_cell_volume       208.67070
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  As1 As 0.62403 0.37597 0.00000 1.00000
  As2 As 0.37597 0.62403 0.00000 1.00000
  As3 As 0.00000 0.62627 0.62627 1.00000
  As4 As 0.37597 0.37597 0.75195 1.00000
  As5 As 0.62627 0.00000 0.62627 1.00000
  As6 As 0.62403 0.62403 0.24805 1.00000
  As7 As 0.00000 0.37373 0.37373 1.00000
  As8 As 0.37373 0.00000 0.37373 1.00000
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