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Pm4GeSe2

Alexandria ALEX

Alex-ID: agm003452091 · Space group: Cmcm (#63)

Basic Information

Formula
Pm4GeSe2
Alex-ID
agm003452091
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
393.67
ų
Cell a
4.1540
Å
Cell b
7.0804
Å
Cell c
14.0008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4GeSe2
Pm
8.00 · 57.1%
Ge
2.00 · 14.3%
Se
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-1.2995
eV/atom
Corrected total energy
-79.3951
eV
Raw total energy
-79.3951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
10.2823
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Pm3GeSe2 Pm

Computed at

2022-02-17 15:51:32.577543

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: agm003452091).

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 agm003452091
data_agm003452091
_cell_length_a     4.15397
_cell_length_b     7.08043
_cell_length_c     14.00077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.05814
_cell_volume       393.67377
_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 0.78079 0.56159 0.12676 1.00000
  Pm2 Pm 0.78079 0.56159 0.37324 1.00000
  Pm3 Pm 0.21921 0.43841 0.87324 1.00000
  Pm4 Pm 0.21921 0.43841 0.62676 1.00000
  Pm5 Pm 0.94945 0.89889 0.75000 1.00000
  Pm6 Pm 0.05055 0.10111 0.25000 1.00000
  Pm7 Pm 0.50000 0.00000 0.00000 1.00000
  Pm8 Pm 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.60503 0.21007 0.75000 1.00000
  Ge2 Ge 0.39497 0.78993 0.25000 1.00000
  Se1 Se 0.13974 0.27949 0.43647 1.00000
  Se2 Se 0.86026 0.72051 0.93647 1.00000
  Se3 Se 0.13974 0.27949 0.06353 1.00000
  Se4 Se 0.86026 0.72051 0.56353 1.00000
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