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Pm6Ge2Se3Cl

Alexandria ALEX

Alex-ID: agm004594875 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Ge2Se3Cl
Alex-ID
agm004594875
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.55
ų
Cell a
4.2103
Å
Cell b
8.4907
Å
Cell c
9.4336
Å
α angle
102.48
°
β angle
102.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Ge2Se3Cl
Pm
6.00 · 50.0%
Ge
2.00 · 16.7%
Se
3.00 · 25.0%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-1.5634
eV/atom
Corrected total energy
-68.2253
eV
Raw total energy
-68.2253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

Pm5Ge3 Pm3GeCl3 Pm3GeSe2 Pm

Computed at

2022-06-27 01:42:15.201261

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: agm004594875).

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 agm004594875
data_agm004594875
_cell_length_a     4.21028
_cell_length_b     8.49071
_cell_length_c     9.43357
_cell_angle_alpha  102.48066
_cell_angle_beta   102.89435
_cell_angle_gamma  90.00000
_cell_volume       320.54884
_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 0.32730 0.90108 0.65461 1.00000
  Pm2 Pm 0.66902 0.57875 0.33805 1.00000
  Pm3 Pm 0.67270 0.09892 0.34539 1.00000
  Pm4 Pm 0.00601 0.26915 0.01202 1.00000
  Pm5 Pm 0.99399 0.73085 0.98798 1.00000
  Pm6 Pm 0.33098 0.42125 0.66195 1.00000
  Ge1 Ge 0.83415 0.66872 0.66829 1.00000
  Ge2 Ge 0.16585 0.33128 0.33171 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83774 0.16326 0.67548 1.00000
  Se3 Se 0.16226 0.83674 0.32452 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
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