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Tc2As

Alexandria ALEX

Alex-ID: agm005509549 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tc2As
Alex-ID
agm005509549
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
180.78
ų
Cell a
10.0623
Å
Cell b
10.0623
Å
Cell c
10.0623
Å
α angle
155.07
°
β angle
155.07
°
γ angle
35.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2As
As
4.00 · 33.3%
Tc
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2817
eV/atom
Formation energy
0.1246
eV/atom
Corrected total energy
-100.0311
eV
Raw total energy
-100.0311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
8.3548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_270_spg141

Decomposition

Tc2As3 Tc

Computed at

2023-03-22 07:36:40

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: agm005509549).

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 agm005509549
data_agm005509549
_cell_length_a     10.06228
_cell_length_b     10.06228
_cell_length_c     10.06228
_cell_angle_alpha  155.07080
_cell_angle_beta   155.07080
_cell_angle_gamma  35.54499
_cell_volume       180.78437
_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
  As1 As 0.92729 0.92729 0.00000 1.00000
  As2 As 0.07271 0.07271 1.00000 1.00000
  As3 As 0.17729 0.67729 0.50000 1.00000
  As4 As 0.32271 0.82271 0.50000 1.00000
  Tc1 Tc 0.75371 0.75371 0.00000 1.00000
  Tc2 Tc 0.24629 0.24629 1.00000 1.00000
  Tc3 Tc 0.00371 0.50371 0.50000 1.00000
  Tc4 Tc 0.49629 0.99629 0.50000 1.00000
  Tc5 Tc 0.59673 0.59673 1.00000 1.00000
  Tc6 Tc 0.40327 0.40327 0.00000 1.00000
  Tc7 Tc 0.84673 0.34673 0.50000 1.00000
  Tc8 Tc 0.65327 0.15327 0.50000 1.00000
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