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KPmGeS4

Alexandria ALEX

Alex-ID: agm005048801 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KPmGeS4
Alex-ID
agm005048801
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
375.43
ų
Cell a
6.6226
Å
Cell b
6.7108
Å
Cell c
8.8361
Å
α angle
90.00
°
β angle
107.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPmGeS4
K
2.00 · 14.3%
Pm
2.00 · 14.3%
Ge
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6322
eV/atom
Corrected total energy
-76.8101
eV
Raw total energy
-71.5024
eV

Electronic Structure

Indirect band gap
2.1302
eV
Direct band gap
2.1735
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_801_spg11

Decomposition

KPmGeS4

Computed at

2022-07-16 14:36:20.590110

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: agm005048801).

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 agm005048801
data_agm005048801
_cell_length_a     6.62261
_cell_length_b     6.71078
_cell_length_c     8.83608
_cell_angle_alpha  90.00000
_cell_angle_beta   107.05633
_cell_angle_gamma  90.00000
_cell_volume       375.42849
_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
  K1 K 0.73365 0.75000 0.93544 1.00000
  K2 K 0.26635 0.25000 0.06456 1.00000
  Pm1 Pm 0.77225 0.75000 0.44729 1.00000
  Pm2 Pm 0.22775 0.25000 0.55271 1.00000
  Ge1 Ge 0.22518 0.75000 0.32355 1.00000
  Ge2 Ge 0.77482 0.25000 0.67645 1.00000
  S1 S 0.00065 0.50558 0.71384 1.00000
  S2 S 0.99935 0.00558 0.28616 1.00000
  S3 S 0.99935 0.49442 0.28616 1.00000
  S4 S 0.00065 0.99442 0.71384 1.00000
  S5 S 0.42581 0.75000 0.16453 1.00000
  S6 S 0.57419 0.25000 0.83547 1.00000
  S7 S 0.42287 0.75000 0.57507 1.00000
  S8 S 0.57713 0.25000 0.42493 1.00000
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