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CsGeP3

Alexandria ALEX

Alex-ID: agm003732166 · Space group: R3c (#161)

Basic Information

Formula
CsGeP3
Alex-ID
agm003732166
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
349.94
ų
Cell a
7.8528
Å
Cell b
7.8528
Å
Cell c
7.8528
Å
α angle
60.98
°
β angle
60.98
°
γ angle
60.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGeP3
Cs
2.00 · 20.0%
Ge
2.00 · 20.0%
P
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
-0.1818
eV/atom
Corrected total energy
-45.2246
eV
Raw total energy
-45.2246
eV

Electronic Structure

Indirect band gap
2.1186
eV
Direct band gap
2.2936
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6771_spg161

Decomposition

Cs3P11 Cs3P7 Ge

Computed at

2022-04-16 15:26:43.407840

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: agm003732166).

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 agm003732166
data_agm003732166
_cell_length_a     7.85280
_cell_length_b     7.85280
_cell_length_c     7.85280
_cell_angle_alpha  60.97544
_cell_angle_beta   60.97544
_cell_angle_gamma  60.97544
_cell_volume       349.94471
_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
  Cs1 Cs 0.76437 0.76437 0.76437 1.00000
  Cs2 Cs 0.26437 0.26437 0.26437 1.00000
  Ge1 Ge 0.97180 0.97180 0.97180 1.00000
  Ge2 Ge 0.47180 0.47180 0.47180 1.00000
  P1 P 0.13198 0.89744 0.20591 1.00000
  P2 P 0.20591 0.13198 0.89744 1.00000
  P3 P 0.89744 0.20591 0.13198 1.00000
  P4 P 0.63198 0.70591 0.39744 1.00000
  P5 P 0.70591 0.39744 0.63198 1.00000
  P6 P 0.39744 0.63198 0.70591 1.00000
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