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As3C

Alexandria ALEX

Alex-ID: agm005498909 · Space group: I4/mmm (#139)

Basic Information

Formula
As3C
Alex-ID
agm005498909
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.81
ų
Cell a
10.2550
Å
Cell b
10.2550
Å
Cell c
10.2550
Å
α angle
159.37
°
β angle
159.37
°
γ angle
29.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3C
As
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
1.4678
eV/atom
Formation energy
1.4678
eV/atom
Corrected total energy
-34.6023
eV
Raw total energy
-34.6023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
3.0872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_974_spg139

Decomposition

C As

Computed at

2023-03-18 16:24:53.025279

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: agm005498909).

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 agm005498909
data_agm005498909
_cell_length_a     10.25505
_cell_length_b     10.25505
_cell_length_c     10.25505
_cell_angle_alpha  159.36959
_cell_angle_beta   159.36959
_cell_angle_gamma  29.33790
_cell_volume       133.81187
_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 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.75000 0.25000 0.50000 1.00000
  As4 As 0.25000 0.75000 0.50000 1.00000
  As5 As 0.13159 0.13159 0.00000 1.00000
  As6 As 0.86841 0.86841 0.00000 1.00000
  C1 C 0.41518 0.41518 0.00000 1.00000
  C2 C 0.58482 0.58482 0.00000 1.00000
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