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CaAl(CrS3)2

Alexandria ALEX

Alex-ID: agm004960073 · Space group: R3 (#146)

Basic Information

Formula
CaAl(CrS3)2
Alex-ID
agm004960073
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
188.15
ų
Cell a
6.2671
Å
Cell b
6.2669
Å
Cell c
6.6100
Å
α angle
61.70
°
β angle
61.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl(CrS3)2
Ca
1.00 · 10.0%
Al
1.00 · 10.0%
Cr
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1794
eV/atom
Formation energy
-1.3047
eV/atom
Corrected total energy
-62.8061
eV
Raw total energy
-58.8254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.4595
Total magnetisation
4.9992
μB

Additional Information

Prototype ID

ABC2D6_78_spg1

Decomposition

Ca(AlS2)2 Cr2S3 CaS CrS2

Computed at

2022-07-17 18:12:02.037613

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: agm004960073).

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 agm004960073
data_agm004960073
_cell_length_a     6.26710
_cell_length_b     6.26692
_cell_length_c     6.60995
_cell_angle_alpha  61.70365
_cell_angle_beta   61.70156
_cell_angle_gamma  59.99879
_cell_volume       188.15230
_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
  Ca1 Ca 0.80504 0.80508 0.58480 1.00000
  Al1 Al 0.31963 0.31957 0.04118 1.00000
  Cr1 Cr 0.51756 0.51751 0.44745 1.00000
  Cr2 Cr 0.00938 0.00937 0.97192 1.00000
  S1 S 0.60512 0.25508 0.23182 1.00000
  S2 S 0.25504 0.90798 0.23184 1.00000
  S3 S 0.90797 0.60515 0.23181 1.00000
  S4 S 0.35629 0.72855 0.75815 1.00000
  S5 S 0.72860 0.15701 0.75810 1.00000
  S6 S 0.15697 0.35633 0.75814 1.00000
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