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As2C

Alexandria ALEX

Alex-ID: agm005467059 · Space group: I4_1/amd (#141)

Basic Information

Formula
As2C
Alex-ID
agm005467059
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
110.70
ų
Cell a
11.9648
Å
Cell b
11.9648
Å
Cell c
11.9648
Å
α angle
165.27
°
β angle
165.27
°
γ angle
20.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2C
As
4.00 · 66.7%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
1.5418
eV/atom
Formation energy
1.5418
eV/atom
Corrected total energy
-27.7954
eV
Raw total energy
-27.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
2.1209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3155_spg141

Decomposition

C As

Computed at

2023-03-22 17:39:39.175972

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: agm005467059).

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 agm005467059
data_agm005467059
_cell_length_a     11.96481
_cell_length_b     11.96481
_cell_length_c     11.96481
_cell_angle_alpha  165.27157
_cell_angle_beta   165.27157
_cell_angle_gamma  20.88732
_cell_volume       110.69727
_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 0.54968 0.54968 0.00000 1.00000
  As2 As 0.20032 0.70032 0.50000 1.00000
  As3 As 0.45032 0.45032 0.00000 1.00000
  As4 As 0.29968 0.79968 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.75000 0.25000 0.50000 1.00000
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