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SrCo3As2

Alexandria ALEX

Alex-ID: agm072010200 · Space group: P6/mmm (#191)

Basic Information

Formula
SrCo3As2
Alex-ID
agm072010200
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
93.78
ų
Cell a
5.4886
Å
Cell b
5.4886
Å
Cell c
3.5947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCo3As2
Sr
1.00 · 16.7%
Co
3.00 · 50.0%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2035
eV/atom
Formation energy
-0.3068
eV/atom
Corrected total energy
-34.2008
eV
Raw total energy
-34.2008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5530
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Sr(CoAs)2 Co

Computed at

2024-09-13 13:11:45.336495

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: agm072010200).

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 agm072010200
data_agm072010200
_cell_length_a     5.48862
_cell_length_b     5.48862
_cell_length_c     3.59475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       93.78325
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  As1 As 0.66667 0.33333 0.00000 1.00000
  As2 As 0.33333 0.66667 0.00000 1.00000
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