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CaPmAlS4

Alexandria ALEX

Alex-ID: agm005063243 · Space group: Imma (#74)

Basic Information

Formula
CaPmAlS4
Alex-ID
agm005063243
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
340.17
ų
Cell a
7.7375
Å
Cell b
7.8360
Å
Cell c
7.8360
Å
α angle
60.85
°
β angle
60.42
°
γ angle
60.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPmAlS4
Ca
2.00 · 14.3%
Pm
2.00 · 14.3%
Al
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-2.0152
eV/atom
Corrected total energy
-82.2285
eV
Raw total energy
-76.9208
eV

Electronic Structure

Indirect band gap
0.6641
eV
Direct band gap
0.6641
eV
DOS at Fermi level
-0.1040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Pm3AlS6 CaS Ca(AlS2)2

Computed at

2022-07-15 07:27:40.332776

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: agm005063243).

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 agm005063243
data_agm005063243
_cell_length_a     7.73745
_cell_length_b     7.83600
_cell_length_c     7.83600
_cell_angle_alpha  60.84550
_cell_angle_beta   60.41514
_cell_angle_gamma  60.41514
_cell_volume       340.17441
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.63161 0.61839 0.11839 1.00000
  Al2 Al 0.36839 0.38161 0.88161 1.00000
  S1 S 0.74674 0.74378 0.76274 1.00000
  S2 S 0.25326 0.73726 0.75622 1.00000
  S3 S 0.74674 0.26274 0.24378 1.00000
  S4 S 0.25326 0.25622 0.23726 1.00000
  S5 S 0.26338 0.74512 0.24512 1.00000
  S6 S 0.74638 0.74512 0.24512 1.00000
  S7 S 0.25362 0.25488 0.75488 1.00000
  S8 S 0.73662 0.25488 0.75488 1.00000
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