Navigation

HEAS Data Platform · Materials Science Database

As3C

Alexandria ALEX

Alex-ID: agm006209883 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
As3C
Alex-ID
agm006209883
Elements
2
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
624.23
ų
Cell a
7.6108
Å
Cell b
7.6108
Å
Cell c
12.4438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3C
As
18.00 · 75.0%
C
6.00 · 25.0%

Energy & Stability

Energy above hull
0.9603
eV/atom
Formation energy
0.9603
eV/atom
Corrected total energy
-115.9865
eV
Raw total energy
-115.9865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_41_spg194

Decomposition

C As

Computed at

2023-11-07 15:09:32.500216

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: agm006209883).

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 agm006209883
data_agm006209883
_cell_length_a     7.61081
_cell_length_b     7.61081
_cell_length_c     12.44378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       624.23104
_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 0.53014 0.46986 0.00000 1.00000
  As2 As 0.53014 0.06028 0.00000 1.00000
  As3 As 0.93972 0.46986 0.00000 1.00000
  As4 As 0.46986 0.53014 0.50000 1.00000
  As5 As 0.46986 0.93972 0.50000 1.00000
  As6 As 0.06028 0.53014 0.50000 1.00000
  As7 As 0.10946 0.89054 0.12860 1.00000
  As8 As 0.10946 0.21891 0.12860 1.00000
  As9 As 0.78109 0.89054 0.12860 1.00000
  As10 As 0.10946 0.89054 0.87140 1.00000
  As11 As 0.10946 0.21891 0.87140 1.00000
  As12 As 0.78109 0.89054 0.87140 1.00000
  As13 As 0.89054 0.10946 0.37140 1.00000
  As14 As 0.89054 0.78109 0.37140 1.00000
  As15 As 0.21891 0.10946 0.37140 1.00000
  As16 As 0.89054 0.10946 0.62860 1.00000
  As17 As 0.89054 0.78109 0.62860 1.00000
  As18 As 0.21891 0.10946 0.62860 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.33333 0.66667 0.56672 1.00000
  C4 C 0.33333 0.66667 0.43328 1.00000
  C5 C 0.66667 0.33333 0.06672 1.00000
  C6 C 0.66667 0.33333 0.93328 1.00000
Get direct link