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CrAs3

Alexandria ALEX

Alex-ID: agm005489240 · Space group: I4/mmm (#139)

Basic Information

Formula
CrAs3
Alex-ID
agm005489240
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.19
ų
Cell a
10.4922
Å
Cell b
10.4922
Å
Cell c
10.4922
Å
α angle
158.93
°
β angle
158.93
°
γ angle
29.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrAs3
Cr
2.00 · 25.0%
As
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4091
eV/atom
Formation energy
0.3070
eV/atom
Corrected total energy
-44.6880
eV
Raw total energy
-44.6880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
4.3842
Total magnetisation
6.5647
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

CrAs2 As

Computed at

2023-03-18 19:22:57.247423

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: agm005489240).

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 agm005489240
data_agm005489240
_cell_length_a     10.49220
_cell_length_b     10.49220
_cell_length_c     10.49220
_cell_angle_alpha  158.93074
_cell_angle_beta   158.93074
_cell_angle_gamma  29.96931
_cell_volume       149.18632
_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 0.65649 0.65649 0.00000 1.00000
  Cr2 Cr 0.34351 0.34351 0.00000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 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 0.88823 0.88823 0.00000 1.00000
  As6 As 0.11177 0.11177 0.00000 1.00000
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