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CrAsS

Alexandria ALEX

Alex-ID: agm002183149 · Space group: P2_1/c (#14)

Basic Information

Formula
CrAsS
Alex-ID
agm002183149
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
187.73
ų
Cell a
6.0200
Å
Cell b
6.0161
Å
Cell c
5.9903
Å
α angle
59.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrAsS
Cr
4.00 · 33.3%
As
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-0.5297
eV/atom
Corrected total energy
-79.9580
eV
Raw total energy
-77.3042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
2.5508
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC_58_spg4

Decomposition

CrAs2 Cr2S3 As

Computed at

2018-06-18 12:42:50

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: agm002183149).

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 agm002183149
data_agm002183149
_cell_length_a     6.02004
_cell_length_b     6.01610
_cell_length_c     5.99026
_cell_angle_alpha  59.91761
_cell_angle_beta   89.99997
_cell_angle_gamma  89.99998
_cell_volume       187.72811
_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
  Cr1 Cr 0.50808 0.26466 0.24105 1.00000
  Cr2 Cr 0.49192 0.73534 0.75895 1.00000
  Cr3 Cr 0.00808 0.73534 0.25895 1.00000
  Cr4 Cr 0.99192 0.26466 0.74105 1.00000
  As1 As 0.64505 0.84378 0.34229 1.00000
  As2 As 0.14505 0.15622 0.15771 1.00000
  As3 As 0.85495 0.84378 0.84229 1.00000
  As4 As 0.35495 0.15622 0.65771 1.00000
  S1 S 0.12745 0.65418 0.65626 1.00000
  S2 S 0.62745 0.34582 0.84374 1.00000
  S3 S 0.37255 0.65418 0.15626 1.00000
  S4 S 0.87255 0.34582 0.34374 1.00000
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