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CsPaGeN4

Alexandria ALEX

Alex-ID: agm005048844 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsPaGeN4
Alex-ID
agm005048844
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
274.72
ų
Cell a
5.5959
Å
Cell b
5.7094
Å
Cell c
10.2356
Å
α angle
90.00
°
β angle
122.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPaGeN4
Cs
2.00 · 14.3%
Pa
2.00 · 14.3%
Ge
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.5461
eV/atom
Formation energy
-0.4116
eV/atom
Corrected total energy
-99.3275
eV
Raw total energy
-99.3275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
9.2598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_526_spg11

Decomposition

Cs4Ge23 CsN3 Pa7N12 CsGe

Computed at

2022-07-15 18:11:39.853109

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: agm005048844).

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 agm005048844
data_agm005048844
_cell_length_a     5.59589
_cell_length_b     5.70943
_cell_length_c     10.23558
_cell_angle_alpha  90.00000
_cell_angle_beta   122.85177
_cell_angle_gamma  90.00000
_cell_volume       274.72174
_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 0.64667 0.75000 0.89277 1.00000
  Cs2 Cs 0.35333 0.25000 0.10723 1.00000
  Pa1 Pa 0.75401 0.75000 0.45777 1.00000
  Pa2 Pa 0.24599 0.25000 0.54223 1.00000
  Ge1 Ge 0.15651 0.75000 0.34146 1.00000
  Ge2 Ge 0.84349 0.25000 0.65854 1.00000
  N1 N 0.05795 0.49520 0.64977 1.00000
  N2 N 0.94205 0.99520 0.35023 1.00000
  N3 N 0.94205 0.50480 0.35023 1.00000
  N4 N 0.05795 0.00480 0.64977 1.00000
  N5 N 0.33457 0.75000 0.23411 1.00000
  N6 N 0.66543 0.25000 0.76589 1.00000
  N7 N 0.49110 0.75000 0.55328 1.00000
  N8 N 0.50890 0.25000 0.44672 1.00000
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