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Tc2As

Alexandria ALEX

Alex-ID: agm005458034 · Space group: Cm (#8)

Basic Information

Formula
Tc2As
Alex-ID
agm005458034
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
89.86
ų
Cell a
4.9259
Å
Cell b
4.9259
Å
Cell c
6.4317
Å
α angle
83.43
°
β angle
83.43
°
γ angle
35.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2As
Tc
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-0.0387
eV/atom
Corrected total energy
-50.9953
eV
Raw total energy
-50.9953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
4.4576
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_1946_spg8

Decomposition

Tc2As3 Tc

Computed at

2023-03-18 06:17:54.160274

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: agm005458034).

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 agm005458034
data_agm005458034
_cell_length_a     4.92592
_cell_length_b     4.92592
_cell_length_c     6.43170
_cell_angle_alpha  83.42923
_cell_angle_beta   83.42923
_cell_angle_gamma  35.45055
_cell_volume       89.86103
_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 0.68885 0.68885 0.66349 1.00000
  Tc2 Tc 0.56579 0.56579 0.27292 1.00000
  Tc3 Tc 0.96277 0.96277 0.60202 1.00000
  Tc4 Tc 0.30276 0.30276 0.96762 1.00000
  As1 As 0.02886 0.02886 0.96397 1.00000
  As2 As 0.28431 0.28431 0.36330 1.00000
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