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CaGa2GeN4

Alexandria ALEX

Alex-ID: agm004872008 · Space group: I-42m (#121)

Basic Information

Formula
CaGa2GeN4
Alex-ID
agm004872008
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
102.85
ų
Cell a
4.9188
Å
Cell b
4.9188
Å
Cell c
5.4926
Å
α angle
116.60
°
β angle
116.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGa2GeN4
Ca
1.00 · 12.5%
Ga
2.00 · 25.0%
Ge
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.6423
eV/atom
Corrected total energy
-49.6266
eV
Raw total energy
-49.6266
eV

Electronic Structure

Indirect band gap
1.4260
eV
Direct band gap
1.5746
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

CaGeN2 GaN

Computed at

2023-01-27 20:38:18.016051

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: agm004872008).

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 agm004872008
data_agm004872008
_cell_length_a     4.91875
_cell_length_b     4.91875
_cell_length_c     5.49256
_cell_angle_alpha  116.60191
_cell_angle_beta   116.60191
_cell_angle_gamma  89.99602
_cell_volume       102.84834
_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 0.00001 0.00001 0.00002 1.00000
  Ga1 Ga 0.75004 0.25003 0.50007 1.00000
  Ga2 Ga 0.25003 0.75004 0.50007 1.00000
  Ge1 Ge 0.50004 0.50004 0.00008 1.00000
  N1 N 0.57879 0.57879 0.73011 1.00000
  N2 N 0.42128 0.84878 0.27006 1.00000
  N3 N 0.84878 0.42128 0.27006 1.00000
  N4 N 0.15132 0.15132 0.73011 1.00000
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