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CaPm5S6

Alexandria ALEX

Alex-ID: agm034952255 · Space group: C2/m (#12)

Basic Information

Formula
CaPm5S6
Alex-ID
agm034952255
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.10
ų
Cell a
9.0191
Å
Cell b
9.0191
Å
Cell c
8.0787
Å
α angle
76.91
°
β angle
103.09
°
γ angle
154.21
°

Composition

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

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-2.3799
eV/atom
Corrected total energy
-79.0792
eV
Raw total energy
-75.0985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_217_spg71

Decomposition

CaPm4S5 PmS

Computed at

2025-02-28 20:41:22

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: agm034952255).

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 agm034952255
data_agm034952255
_cell_length_a     9.01910
_cell_length_b     9.01910
_cell_length_c     8.07865
_cell_angle_alpha  76.90658
_cell_angle_beta   103.09342
_cell_angle_gamma  154.20859
_cell_volume       278.09506
_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 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.83200 0.16800 0.66973 1.00000
  Pm3 Pm 0.16800 0.83200 0.33027 1.00000
  Pm4 Pm 0.83081 0.16919 0.16210 1.00000
  Pm5 Pm 0.16919 0.83081 0.83790 1.00000
  S1 S 0.33565 0.66435 0.41861 1.00000
  S2 S 0.66528 0.33472 0.08280 1.00000
  S3 S 0.66435 0.33565 0.58139 1.00000
  S4 S 0.00046 0.99954 0.74624 1.00000
  S5 S 0.99954 0.00046 0.25376 1.00000
  S6 S 0.33472 0.66528 0.91720 1.00000
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