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Cr5As3

Alexandria ALEX

Alex-ID: agm005489371 · Space group: Cmmm (#65)

Basic Information

Formula
Cr5As3
Alex-ID
agm005489371
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
107.09
ų
Cell a
5.0983
Å
Cell b
5.0983
Å
Cell c
4.1633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5As3
Cr
5.00 · 62.5%
As
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2294
eV/atom
Formation energy
0.0584
eV/atom
Corrected total energy
-61.5984
eV
Raw total energy
-61.5984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
8.0918
Total magnetisation
3.6262
μB

Additional Information

Prototype ID

A3B5_29_spg65

Decomposition

Cr5As4 Cr

Computed at

2023-03-18 19:08:11.732933

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: agm005489371).

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 agm005489371
data_agm005489371
_cell_length_a     5.09827
_cell_length_b     5.09827
_cell_length_c     4.16335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.25856
_cell_volume       107.09299
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.29956 0.29956 0.50000 1.00000
  Cr5 Cr 0.70044 0.70044 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.79427 0.20573 0.50000 1.00000
  As3 As 0.20573 0.79427 0.50000 1.00000
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