Navigation

HEAS Data Platform · Materials Science Database

Sr(Cr3As2)2

Alexandria ALEX

Alex-ID: agm002145252 · Space group: P-6m2 (#187)

Basic Information

Formula
Sr(Cr3As2)2
Alex-ID
agm002145252
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
171.50
ų
Cell a
3.7698
Å
Cell b
7.2478
Å
Cell c
7.2479
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Cr3As2)2
Sr
1.00 · 9.1%
As
4.00 · 36.4%
Cr
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1767
eV/atom
Formation energy
-0.1447
eV/atom
Corrected total energy
-79.6192
eV
Raw total energy
-79.6192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
9.5851
Total magnetisation
10.7000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Cr5As4 Cr SrAs

Computed at

2018-06-11 21:26:25

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: agm002145252).

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 agm002145252
data_agm002145252
_cell_length_a     3.76983
_cell_length_b     7.24784
_cell_length_c     7.24786
_cell_angle_alpha  119.99992
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.50289
_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
  As1 As 0.50000 0.18760 0.81240 1.00000
  As2 As 0.50000 0.62479 0.81240 1.00000
  As3 As 0.00000 0.66667 0.33333 1.00000
  As4 As 0.50000 0.18760 0.37521 1.00000
  Cr1 Cr 0.50000 0.78983 0.57965 1.00000
  Cr2 Cr 0.50000 0.78983 0.21017 1.00000
  Cr3 Cr 0.00000 0.46094 0.53906 1.00000
  Cr4 Cr 0.00000 0.07811 0.53906 1.00000
  Cr5 Cr 0.00000 0.46094 0.92189 1.00000
  Cr6 Cr 0.50000 0.42035 0.21017 1.00000
Get direct link