Navigation

HEAS Data Platform · Materials Science Database

Cs2AsC

Alexandria ALEX

Alex-ID: agm005496232 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Cs2AsC
Alex-ID
agm005496232
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
359.35
ų
Cell a
9.6071
Å
Cell b
9.6071
Å
Cell c
9.6071
Å
α angle
92.58
°
β angle
92.58
°
γ angle
155.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AsC
Cs
4.00 · 50.0%
As
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8827
eV/atom
Formation energy
0.6172
eV/atom
Corrected total energy
-26.2350
eV
Raw total energy
-26.2350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.7449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

Cs5As4 Cs3As CsC8

Computed at

2023-03-18 16:20:45.252971

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: agm005496232).

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 agm005496232
data_agm005496232
_cell_length_a     9.60713
_cell_length_b     9.60713
_cell_length_c     9.60713
_cell_angle_alpha  92.58050
_cell_angle_beta   92.58050
_cell_angle_gamma  155.49900
_cell_volume       359.35332
_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
  Cs1 Cs 0.64998 0.37500 0.77498 1.00000
  Cs2 Cs 0.60002 0.87500 0.22502 1.00000
  Cs3 Cs 0.12500 0.35002 0.72502 1.00000
  Cs4 Cs 0.62500 0.39998 0.27498 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.75000 0.25000 0.50000 1.00000
Get direct link