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Pm2PaSe4

Alexandria ALEX

Alex-ID: agm003447463 · Space group: C2/m (#12)

Basic Information

Formula
Pm2PaSe4
Alex-ID
agm003447463
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.37
ų
Cell a
4.1691
Å
Cell b
7.3185
Å
Cell c
8.1116
Å
α angle
117.85
°
β angle
104.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PaSe4
Pm
2.00 · 28.6%
Pa
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
-1.5727
eV/atom
Corrected total energy
-43.9712
eV
Raw total energy
-43.9712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.0460
Total magnetisation
1.5228
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Pm2Se3 Pa5Se6 Pm5Se6

Computed at

2022-02-19 15:27:02.133012

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: agm003447463).

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 agm003447463
data_agm003447463
_cell_length_a     4.16913
_cell_length_b     7.31846
_cell_length_c     8.11156
_cell_angle_alpha  117.85411
_cell_angle_beta   104.89134
_cell_angle_gamma  90.00000
_cell_volume       209.37412
_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 0.73399 0.74041 0.46799 1.00000
  Pm2 Pm 0.26601 0.25959 0.53201 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.87952 0.19501 0.75905 1.00000
  Se2 Se 0.12048 0.80499 0.24095 1.00000
  Se3 Se 0.63092 0.27154 0.26184 1.00000
  Se4 Se 0.36908 0.72846 0.73816 1.00000
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