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Cr2As3

Alexandria ALEX

Alex-ID: agm005505567 · Space group: Fdd2 (#43)

Basic Information

Formula
Cr2As3
Alex-ID
agm005505567
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
166.53
ų
Cell a
7.7045
Å
Cell b
7.2338
Å
Cell c
5.1442
Å
α angle
74.87
°
β angle
65.00
°
γ angle
40.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2As3
Cr
4.00 · 40.0%
As
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2978
eV/atom
Formation energy
0.1344
eV/atom
Corrected total energy
-65.0462
eV
Raw total energy
-65.0462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
7.5347
Total magnetisation
10.6316
μB

Additional Information

Prototype ID

A2B3_317_spg43

Decomposition

CrAs2 CrAs

Computed at

2023-03-20 05:17:54.844904

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: agm005505567).

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 agm005505567
data_agm005505567
_cell_length_a     7.70448
_cell_length_b     7.23381
_cell_length_c     5.14416
_cell_angle_alpha  74.86524
_cell_angle_beta   65.00472
_cell_angle_gamma  40.13005
_cell_volume       166.53216
_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 0.30327 0.58336 0.23960 1.00000
  Cr2 Cr 0.87377 0.23960 0.58336 1.00000
  Cr3 Cr 0.66664 0.94673 0.37623 1.00000
  Cr4 Cr 0.01040 0.37623 0.94673 1.00000
  As1 As 0.41551 0.35613 0.72422 1.00000
  As2 As 0.50414 0.72422 0.35613 1.00000
  As3 As 0.89387 0.83449 0.74586 1.00000
  As4 As 0.52578 0.74586 0.83449 1.00000
  As5 As 0.90331 0.09669 0.09669 1.00000
  As6 As 0.15331 0.34669 0.34669 1.00000
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