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Cr3SbAs2

Alexandria ALEX

Alex-ID: agm005241641 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Cr3SbAs2
Alex-ID
agm005241641
Elements
3
Sites
24
Space group
Pm (#6)
Crystal system
monoclinic
Volume
416.06
ų
Cell a
3.6978
Å
Cell b
8.6831
Å
Cell c
13.2684
Å
α angle
77.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3SbAs2
Cr
12.00 · 50.0%
Sb
4.00 · 16.7%
As
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.0653
eV/atom
Corrected total energy
-170.7336
eV
Raw total energy
-170.7336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.1838
Total magnetisation
30.2578
μB

Additional Information

Prototype ID

AB2C3_562_spg6

Decomposition

Cr5As4 Cr Sb

Computed at

2023-05-09 12:46:53.978537

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: agm005241641).

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 agm005241641
data_agm005241641
_cell_length_a     3.69784
_cell_length_b     8.68310
_cell_length_c     13.26837
_cell_angle_alpha  77.58095
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.06148
_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 0.97226 0.26395 1.00000
  Cr2 Cr 0.00000 0.64689 0.92432 1.00000
  Cr3 Cr 0.00000 0.30518 0.60000 1.00000
  Cr4 Cr 0.00000 0.17313 0.41083 1.00000
  Cr5 Cr 0.00000 0.85236 0.07041 1.00000
  Cr6 Cr 0.00000 0.50570 0.74292 1.00000
  Cr7 Cr 0.50000 0.70582 0.40057 1.00000
  Cr8 Cr 0.50000 0.36223 0.06671 1.00000
  Cr9 Cr 0.50000 0.03611 0.73556 1.00000
  Cr10 Cr 0.50000 0.46416 0.26787 1.00000
  Cr11 Cr 0.50000 0.15032 0.91875 1.00000
  Cr12 Cr 0.50000 0.81780 0.58418 1.00000
  Sb1 Sb 0.00000 0.15006 0.06891 1.00000
  Sb2 Sb 0.00000 0.81698 0.73172 1.00000
  Sb3 Sb 0.00000 0.48298 0.40868 1.00000
  Sb4 Sb 0.00000 0.54197 0.12595 1.00000
  As1 As 0.00000 0.20442 0.78806 1.00000
  As2 As 0.00000 0.87232 0.45283 1.00000
  As3 As 0.50000 0.85527 0.93116 1.00000
  As4 As 0.50000 0.51808 0.60144 1.00000
  As5 As 0.50000 0.17810 0.26870 1.00000
  As6 As 0.50000 0.46366 0.87872 1.00000
  As7 As 0.50000 0.13007 0.54664 1.00000
  As8 As 0.50000 0.79413 0.21114 1.00000
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