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CaPm3Se4

Alexandria ALEX

Alex-ID: agm015995545 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaPm3Se4
Alex-ID
agm015995545
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.52
ų
Cell a
13.9198
Å
Cell b
13.9198
Å
Cell c
13.9198
Å
α angle
17.36
°
β angle
17.36
°
γ angle
17.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm3Se4
Ca
1.00 · 12.5%
Pm
3.00 · 37.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8817
eV/atom
Corrected total energy
-45.2698
eV
Raw total energy
-45.2698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

CaPm3Se4

Computed at

2025-07-01 17:27:03

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: agm015995545).

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 agm015995545
data_agm015995545
_cell_length_a     13.91975
_cell_length_b     13.91975
_cell_length_c     13.91975
_cell_angle_alpha  17.35925
_cell_angle_beta   17.35925
_cell_angle_gamma  17.35925
_cell_volume       209.51805
_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
  Pm1 Pm 0.24780 0.24780 0.24780 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.75220 0.75220 0.75220 1.00000
  Se1 Se 0.37479 0.37479 0.37479 1.00000
  Se2 Se 0.12534 0.12534 0.12534 1.00000
  Se3 Se 0.62521 0.62521 0.62521 1.00000
  Se4 Se 0.87466 0.87466 0.87466 1.00000
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