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Pm5Se4

Alexandria ALEX

Alex-ID: agm005536675 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pm5Se4
Alex-ID
agm005536675
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
448.53
ų
Cell a
8.8821
Å
Cell b
8.8821
Å
Cell c
6.5650
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Se4
Pm
10.00 · 55.6%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1999
eV/atom
Formation energy
-1.4234
eV/atom
Corrected total energy
-101.0525
eV
Raw total energy
-101.0525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4927
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

PmSe Pm

Computed at

2023-05-29 18:56:57.509970

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: agm005536675).

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 agm005536675
data_agm005536675
_cell_length_a     8.88209
_cell_length_b     8.88209
_cell_length_c     6.56497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       448.53242
_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 0.00000 0.72966 0.75000 1.00000
  Pm2 Pm 0.72966 0.00000 0.75000 1.00000
  Pm3 Pm 0.27034 0.27034 0.75000 1.00000
  Pm4 Pm 0.00000 0.27034 0.25000 1.00000
  Pm5 Pm 0.27034 0.00000 0.25000 1.00000
  Pm6 Pm 0.72966 0.72966 0.25000 1.00000
  Pm7 Pm 0.33333 0.66667 0.00000 1.00000
  Pm8 Pm 0.66667 0.33333 0.50000 1.00000
  Pm9 Pm 0.66667 0.33333 0.00000 1.00000
  Pm10 Pm 0.33333 0.66667 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.38873 0.75000 1.00000
  Se4 Se 0.38873 0.00000 0.75000 1.00000
  Se5 Se 0.61127 0.61127 0.75000 1.00000
  Se6 Se 0.00000 0.61127 0.25000 1.00000
  Se7 Se 0.61127 0.00000 0.25000 1.00000
  Se8 Se 0.38873 0.38873 0.25000 1.00000
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