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TeAs2C

Alexandria ALEX

Alex-ID: agm002808352 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
TeAs2C
Alex-ID
agm002808352
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
159.24
ų
Cell a
6.3905
Å
Cell b
6.3905
Å
Cell c
5.9685
Å
α angle
57.63
°
β angle
57.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeAs2C
As
4.00 · 50.0%
Te
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8523
eV/atom
Formation energy
0.8458
eV/atom
Corrected total energy
-36.5625
eV
Raw total energy
-36.5625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Te3As2 As C

Computed at

2016-03-14 12:47:01

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: agm002808352).

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 agm002808352
data_agm002808352
_cell_length_a     6.39051
_cell_length_b     6.39051
_cell_length_c     5.96853
_cell_angle_alpha  57.63235
_cell_angle_beta   57.63235
_cell_angle_gamma  90.00000
_cell_volume       159.23945
_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 0.52162 0.12500 0.25000 1.00000
  As2 As 0.22838 0.62500 0.25000 1.00000
  As3 As 0.37500 0.47838 0.75000 1.00000
  As4 As 0.87500 0.77162 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
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