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Pm3CSe2

Alexandria ALEX

Alex-ID: agm005756690 · Space group: C2/m (#12)

Basic Information

Formula
Pm3CSe2
Alex-ID
agm005756690
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.00
ų
Cell a
6.9407
Å
Cell b
6.9407
Å
Cell c
7.1890
Å
α angle
99.29
°
β angle
99.29
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3CSe2
Pm
6.00 · 50.0%
C
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.3453
eV/atom
Corrected total energy
-77.0578
eV
Raw total energy
-77.0577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
3.0442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Pm3CSe2

Computed at

2023-08-07 09:00:38.490878

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: agm005756690).

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 agm005756690
data_agm005756690
_cell_length_a     6.94075
_cell_length_b     6.94075
_cell_length_c     7.18899
_cell_angle_alpha  99.28623
_cell_angle_beta   99.28624
_cell_angle_gamma  119.96221
_cell_volume       284.00187
_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 0.62427 0.95760 0.78674 1.00000
  Pm2 Pm 0.04240 0.37573 0.21326 1.00000
  Pm3 Pm 0.89873 0.59474 0.78335 1.00000
  Pm4 Pm 0.26141 0.23206 0.78335 1.00000
  Pm5 Pm 0.40526 0.10127 0.21665 1.00000
  Pm6 Pm 0.76794 0.73860 0.21665 1.00000
  C1 C 0.00111 0.99889 1.00000 1.00000
  C2 C 0.66556 0.33444 1.00000 1.00000
  Se1 Se 0.83334 0.16666 0.50000 1.00000
  Se2 Se 0.33333 0.66666 0.00000 1.00000
  Se3 Se 0.17465 0.82535 0.50000 1.00000
  Se4 Se 0.49203 0.50798 0.50000 1.00000
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