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CaPm5S6

Alexandria ALEX

Alex-ID: agm006124708 · Space group: C2/m (#12)

Basic Information

Formula
CaPm5S6
Alex-ID
agm006124708
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.83
ų
Cell a
6.9818
Å
Cell b
6.9690
Å
Cell c
6.9865
Å
α angle
60.08
°
β angle
80.44
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm5S6
Ca
1.00 · 8.3%
S
6.00 · 50.0%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-2.3751
eV/atom
Corrected total energy
-79.0205
eV
Raw total energy
-75.0397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

CaPm4S5 PmS

Computed at

2023-09-09 12:30:22.181136

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: agm006124708).

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 agm006124708
data_agm006124708
_cell_length_a     6.98178
_cell_length_b     6.96905
_cell_length_c     6.98650
_cell_angle_alpha  60.08262
_cell_angle_beta   80.44141
_cell_angle_gamma  70.55243
_cell_volume       277.82925
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75186 0.08276 0.32862 1.00000
  S2 S 0.24814 0.58862 0.32862 1.00000
  S3 S 0.24650 0.24617 0.00000 1.00000
  S4 S 0.75350 0.75383 1.00000 1.00000
  S5 S 0.75186 0.41138 0.67138 1.00000
  S6 S 0.24814 0.91724 0.67138 1.00000
  Pm1 Pm 0.50000 0.16729 0.66542 1.00000
  Pm2 Pm 0.00000 0.33281 0.33438 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 1.00000 0.66719 0.66562 1.00000
  Pm5 Pm 0.50000 0.83271 0.33458 1.00000
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