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Pm4Se3Cl

Alexandria ALEX

Alex-ID: agm006038271 · Space group: R-3m (#166)

Basic Information

Formula
Pm4Se3Cl
Alex-ID
agm006038271
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.50
ų
Cell a
4.2271
Å
Cell b
4.2271
Å
Cell c
13.4391
Å
α angle
80.95
°
β angle
80.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Se3Cl
Cl
1.00 · 12.5%
Se
3.00 · 37.5%
Pm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-1.7636
eV/atom
Corrected total energy
-44.8369
eV
Raw total energy
-44.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

Pm2Cl3 Pm PmSe

Computed at

2023-09-22 18:25:58.604351

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: agm006038271).

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 agm006038271
data_agm006038271
_cell_length_a     4.22706
_cell_length_b     4.22706
_cell_length_c     13.43913
_cell_angle_alpha  80.95170
_cell_angle_beta   80.95170
_cell_angle_gamma  60.00000
_cell_volume       204.50214
_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
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.74820 0.74820 0.75540 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.25180 0.25180 0.24460 1.00000
  Pm1 Pm 0.62459 0.62459 0.12622 1.00000
  Pm2 Pm 0.87750 0.87750 0.36751 1.00000
  Pm3 Pm 0.37541 0.37541 0.87378 1.00000
  Pm4 Pm 0.12250 0.12250 0.63249 1.00000
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