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Pm3CSe

Alexandria ALEX

Alex-ID: agm003724601 · Space group: C2/c (#15)

Basic Information

Formula
Pm3CSe
Alex-ID
agm003724601
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
527.17
ų
Cell a
6.7019
Å
Cell b
8.9588
Å
Cell c
8.9588
Å
α angle
82.22
°
β angle
96.35
°
γ angle
96.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3CSe
Pm
12.00 · 60.0%
C
4.00 · 20.0%
Se
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.7933
eV/atom
Corrected total energy
-123.7316
eV
Raw total energy
-123.7316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
15.7153
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC3_5225_spg15

Decomposition

Pm2C Pm3CSe2 Pm

Computed at

2022-04-15 13:53:55.076108

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: agm003724601).

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 agm003724601
data_agm003724601
_cell_length_a     6.70190
_cell_length_b     8.95884
_cell_length_c     8.95884
_cell_angle_alpha  82.21635
_cell_angle_beta   96.34816
_cell_angle_gamma  96.34816
_cell_volume       527.17449
_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 0.61305 0.18573 0.02495 1.00000
  Pm2 Pm 0.88695 0.97505 0.81427 1.00000
  Pm3 Pm 0.38695 0.81427 0.97505 1.00000
  Pm4 Pm 0.11305 0.02495 0.18573 1.00000
  Pm5 Pm 0.89130 0.65921 0.13201 1.00000
  Pm6 Pm 0.60870 0.86799 0.34079 1.00000
  Pm7 Pm 0.10870 0.34079 0.86799 1.00000
  Pm8 Pm 0.39130 0.13201 0.65921 1.00000
  Pm9 Pm 0.37032 0.49242 0.28626 1.00000
  Pm10 Pm 0.12968 0.71374 0.50758 1.00000
  Pm11 Pm 0.62968 0.50758 0.71374 1.00000
  Pm12 Pm 0.87032 0.28626 0.49242 1.00000
  C1 C 0.25000 0.07823 0.92177 1.00000
  C2 C 0.75000 0.92177 0.07823 1.00000
  C3 C 0.25000 0.74830 0.25170 1.00000
  C4 C 0.75000 0.25170 0.74830 1.00000
  Se1 Se 0.98880 0.33758 0.17270 1.00000
  Se2 Se 0.51120 0.82730 0.66242 1.00000
  Se3 Se 0.01120 0.66242 0.82730 1.00000
  Se4 Se 0.48880 0.17270 0.33758 1.00000
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