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Pm2GeSe

Alexandria ALEX

Alex-ID: agm005663281 · Space group: C2/c (#15)

Basic Information

Formula
Pm2GeSe
Alex-ID
agm005663281
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
432.46
ų
Cell a
7.3917
Å
Cell b
7.3475
Å
Cell c
9.4585
Å
α angle
104.94
°
β angle
105.12
°
γ angle
109.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2GeSe
Pm
8.00 · 50.0%
Ge
4.00 · 25.0%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.4156
eV/atom
Corrected total energy
-93.0865
eV
Raw total energy
-93.0865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0416
eV
DOS at Fermi level
4.0177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_59_spg15

Decomposition

Pm3GeSe2 PmGe

Computed at

2023-07-12 03:11:44.412554

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: agm005663281).

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 agm005663281
data_agm005663281
_cell_length_a     7.39172
_cell_length_b     7.34746
_cell_length_c     9.45850
_cell_angle_alpha  104.93682
_cell_angle_beta   105.12203
_cell_angle_gamma  109.53392
_cell_volume       432.46272
_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 0.17852 0.43453 0.37472 1.00000
  Pm2 Pm 0.56517 0.30964 0.12470 1.00000
  Pm3 Pm 0.05953 0.81506 0.12471 1.00000
  Pm4 Pm 0.30380 0.05980 0.62528 1.00000
  Pm5 Pm 0.69620 0.94020 0.37472 1.00000
  Pm6 Pm 0.94047 0.18494 0.87529 1.00000
  Pm7 Pm 0.43483 0.69036 0.87530 1.00000
  Pm8 Pm 0.82148 0.56547 0.62528 1.00000
  Ge1 Ge 0.18937 0.93937 0.87875 1.00000
  Ge2 Ge 0.93558 0.68558 0.37116 1.00000
  Ge3 Ge 0.06442 0.31442 0.62884 1.00000
  Ge4 Ge 0.81063 0.06063 0.12125 1.00000
  Se1 Se 0.56094 0.81094 0.62189 1.00000
  Se2 Se 0.68587 0.43587 0.87174 1.00000
  Se3 Se 0.31413 0.56413 0.12826 1.00000
  Se4 Se 0.43906 0.18906 0.37811 1.00000
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