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Cr12As5C

Alexandria ALEX

Alex-ID: agm005259979 · Space group: Pmm2 (#25)

Basic Information

Formula
Cr12As5C
Alex-ID
agm005259979
Elements
3
Sites
18
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
231.94
ų
Cell a
3.2124
Å
Cell b
6.4539
Å
Cell c
11.1872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr12As5C
Cr
12.00 · 66.7%
As
5.00 · 27.8%
C
1.00 · 5.6%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-0.0104
eV/atom
Corrected total energy
-148.1398
eV
Raw total energy
-148.1398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
14.4761
Total magnetisation
8.5757
μB

Additional Information

Prototype ID

AB5C12_16_spg25

Decomposition

Cr5As4 Cr23C6 Cr

Computed at

2023-05-07 12:59:37.200661

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: agm005259979).

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 agm005259979
data_agm005259979
_cell_length_a     3.21238
_cell_length_b     6.45395
_cell_length_c     11.18720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.93919
_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 0.27288 0.50000 1.00000
  Cr2 Cr 0.00000 0.73346 0.00000 1.00000
  Cr3 Cr 0.00000 0.61483 0.38989 1.00000
  Cr4 Cr 0.00000 0.12901 0.86329 1.00000
  Cr5 Cr 0.00000 0.12901 0.13671 1.00000
  Cr6 Cr 0.00000 0.61483 0.61011 1.00000
  Cr7 Cr 0.50000 0.86921 0.50000 1.00000
  Cr8 Cr 0.50000 0.39735 0.00000 1.00000
  Cr9 Cr 0.50000 0.79469 0.20819 1.00000
  Cr10 Cr 0.50000 0.32619 0.67947 1.00000
  Cr11 Cr 0.50000 0.32619 0.32053 1.00000
  Cr12 Cr 0.50000 0.79469 0.79181 1.00000
  As1 As 0.00000 0.00432 0.34046 1.00000
  As2 As 0.00000 0.49776 0.82755 1.00000
  As3 As 0.00000 0.49776 0.17245 1.00000
  As4 As 0.00000 0.00432 0.65954 1.00000
  As5 As 0.50000 0.99993 0.00000 1.00000
  C1 C 0.50000 0.49378 0.50000 1.00000
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