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Pm5PSe4

Alexandria ALEX

Alex-ID: agm060729720 · Space group: Immm (#71)

Basic Information

Formula
Pm5PSe4
Alex-ID
agm060729720
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
259.00
ų
Cell a
11.0702
Å
Cell b
11.0702
Å
Cell c
11.0702
Å
α angle
158.20
°
β angle
149.01
°
γ angle
38.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5PSe4
Pm
5.00 · 50.0%
P
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-1.8140
eV/atom
Corrected total energy
-61.2655
eV
Raw total energy
-61.2655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
5.0694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

Pm6PSe5 Pm3PSe2

Computed at

2025-04-01 17:42:04

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: agm060729720).

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 agm060729720
data_agm060729720
_cell_length_a     11.07015
_cell_length_b     11.07015
_cell_length_c     11.07015
_cell_angle_alpha  158.20061
_cell_angle_beta   149.01349
_cell_angle_gamma  38.20728
_cell_volume       259.00188
_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 0.09319 0.59319 0.50000 1.00000
  Pm2 Pm 0.29887 0.79887 0.50000 1.00000
  Pm3 Pm 0.70113 0.20113 0.50000 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.90681 0.40681 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39921 0.39921 0.00000 1.00000
  Se2 Se 0.80189 0.80189 0.00000 1.00000
  Se3 Se 0.19811 0.19811 0.00000 1.00000
  Se4 Se 0.60079 0.60079 0.00000 1.00000
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