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Co3Sb5As

Alexandria ALEX

Alex-ID: agm005963379 · Space group: P2/m (#10)

Basic Information

Formula
Co3Sb5As
Alex-ID
agm005963379
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
354.50
ų
Cell a
3.3884
Å
Cell b
6.3378
Å
Cell c
16.5085
Å
α angle
90.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Sb5As
Co
6.00 · 33.3%
Sb
10.00 · 55.6%
As
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.1661
eV/atom
Corrected total energy
-96.2557
eV
Raw total energy
-96.2557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.3491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_13_spg10

Decomposition

CoSbAs CoSb3 CoSb

Computed at

2023-07-31 19:11:02.131441

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: agm005963379).

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 agm005963379
data_agm005963379
_cell_length_a     3.38843
_cell_length_b     6.33780
_cell_length_c     16.50849
_cell_angle_alpha  90.70482
_cell_angle_beta   90.00220
_cell_angle_gamma  89.99968
_cell_volume       354.49656
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00007 0.01272 0.66924 1.00000
  Co3 Co 0.99993 0.98728 0.33076 1.00000
  Co4 Co 0.50006 0.48990 0.82454 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  Co6 Co 0.49994 0.51010 0.17546 1.00000
  Sb1 Sb 0.50013 0.85535 0.76463 1.00000
  Sb2 Sb 0.50003 0.85609 0.10052 1.00000
  Sb3 Sb 0.49998 0.85331 0.43228 1.00000
  Sb4 Sb 0.00007 0.63984 0.92995 1.00000
  Sb5 Sb 0.00006 0.63801 0.60409 1.00000
  Sb6 Sb 0.99994 0.36199 0.39591 1.00000
  Sb7 Sb 0.99993 0.36016 0.07005 1.00000
  Sb8 Sb 0.49997 0.14391 0.89948 1.00000
  Sb9 Sb 0.50002 0.14669 0.56772 1.00000
  Sb10 Sb 0.49987 0.14465 0.23537 1.00000
  As1 As 0.99994 0.64263 0.26636 1.00000
  As2 As 0.00006 0.35737 0.73364 1.00000
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