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Pm3P2Se

Alexandria ALEX

Alex-ID: agm005646294 · Space group: Imma (#74)

Basic Information

Formula
Pm3P2Se
Alex-ID
agm005646294
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
361.34
ų
Cell a
8.9000
Å
Cell b
7.9800
Å
Cell c
7.9800
Å
α angle
55.09
°
β angle
56.11
°
γ angle
56.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3P2Se
Pm
6.00 · 50.0%
P
4.00 · 33.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.5727
eV/atom
Formation energy
-1.1593
eV/atom
Corrected total energy
-71.0359
eV
Raw total energy
-71.0359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
4.2128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1011_spg74

Decomposition

Pm4P3Se Pm2PSe

Computed at

2023-08-24 07:38:37.646658

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: agm005646294).

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 agm005646294
data_agm005646294
_cell_length_a     8.89996
_cell_length_b     7.98002
_cell_length_c     7.98002
_cell_angle_alpha  55.08924
_cell_angle_beta   56.10727
_cell_angle_gamma  56.10727
_cell_volume       361.33796
_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 1.00000 0.72947 0.27053 1.00000
  Pm2 Pm 0.00000 0.27053 0.72947 1.00000
  Pm3 Pm 0.50000 0.77053 0.22947 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.50000 0.50000 0.00000 1.00000
  Pm6 Pm 0.50000 0.22947 0.77053 1.00000
  P1 P 0.26020 0.95096 0.95096 1.00000
  P2 P 0.33788 0.45096 0.45096 1.00000
  P3 P 0.66212 0.54904 0.54904 1.00000
  P4 P 0.73980 0.04904 0.04904 1.00000
  Se1 Se 0.21416 0.25000 0.25000 1.00000
  Se2 Se 0.78584 0.75000 0.75000 1.00000
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