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CaPaGeN4

Alexandria ALEX

Alex-ID: agm005048847 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CaPaGeN4
Alex-ID
agm005048847
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
197.38
ų
Cell a
5.8180
Å
Cell b
5.0300
Å
Cell c
7.0754
Å
α angle
90.00
°
β angle
107.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPaGeN4
Ca
2.00 · 14.3%
Pa
2.00 · 14.3%
Ge
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3851
eV/atom
Formation energy
-0.8361
eV/atom
Corrected total energy
-107.5609
eV
Raw total energy
-107.5609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
2.7248
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

Ca2Ge5N8 CaGeN2 CaN6 Pa7N12

Computed at

2022-07-15 16:09:05.713547

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: agm005048847).

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 agm005048847
data_agm005048847
_cell_length_a     5.81800
_cell_length_b     5.03004
_cell_length_c     7.07540
_cell_angle_alpha  90.00000
_cell_angle_beta   107.59138
_cell_angle_gamma  90.00000
_cell_volume       197.37714
_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
  Ca1 Ca 0.68076 0.75000 0.92998 1.00000
  Ca2 Ca 0.31924 0.25000 0.07002 1.00000
  Pa1 Pa 0.74720 0.75000 0.43610 1.00000
  Pa2 Pa 0.25280 0.25000 0.56390 1.00000
  Ge1 Ge 0.22724 0.75000 0.29643 1.00000
  Ge2 Ge 0.77276 0.25000 0.70357 1.00000
  N1 N 0.00134 0.51384 0.72066 1.00000
  N2 N 0.99866 0.01384 0.27934 1.00000
  N3 N 0.99866 0.48616 0.27934 1.00000
  N4 N 0.00134 0.98616 0.72066 1.00000
  N5 N 0.44379 0.75000 0.15263 1.00000
  N6 N 0.55621 0.25000 0.84737 1.00000
  N7 N 0.43084 0.75000 0.56654 1.00000
  N8 N 0.56916 0.25000 0.43346 1.00000
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