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Pm3PaIn3Se8

Alexandria ALEX

Alex-ID: agm004691237 · Space group: R-3m (#166)

Basic Information

Formula
Pm3PaIn3Se8
Alex-ID
agm004691237
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
482.36
ų
Cell a
8.4740
Å
Cell b
8.4739
Å
Cell c
9.1720
Å
α angle
117.53
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PaIn3Se8
Pm
3.00 · 20.0%
Pa
1.00 · 6.7%
In
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-1.2958
eV/atom
Corrected total energy
-79.4212
eV
Raw total energy
-79.4212
eV

Electronic Structure

Indirect band gap
0.0088
eV
Direct band gap
0.0789
eV
DOS at Fermi level
5.8952
Total magnetisation
1.0584
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Pm2Se3 PaSe2 In InSe

Computed at

2023-02-12 23:07:28.602661

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: agm004691237).

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 agm004691237
data_agm004691237
_cell_length_a     8.47398
_cell_length_b     8.47394
_cell_length_c     9.17204
_cell_angle_alpha  117.52847
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00015
_cell_volume       482.36299
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.26209 0.52418 0.28650 1.00000
  Se2 Se 0.73791 0.47582 0.71350 1.00000
  Se3 Se 0.76907 0.53814 0.29151 1.00000
  Se4 Se 0.23093 0.46186 0.70849 1.00000
  Se5 Se 0.76907 0.02221 0.29153 1.00000
  Se6 Se 0.23093 0.97779 0.70847 1.00000
  Se7 Se 0.25315 0.02221 0.29153 1.00000
  Se8 Se 0.74685 0.97779 0.70847 1.00000
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