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Ca3(GaN2)2

Alexandria ALEX

Alex-ID: agm003222913 · Space group: C2/c (#15)

Basic Information

Formula
Ca3(GaN2)2
Alex-ID
agm003222913
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
252.28
ų
Cell a
6.8030
Å
Cell b
6.8030
Å
Cell c
5.6129
Å
α angle
89.08
°
β angle
89.08
°
γ angle
76.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(GaN2)2
Ca
6.00 · 33.3%
Ga
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9070
eV/atom
Corrected total energy
-104.0754
eV
Raw total energy
-104.0754
eV

Electronic Structure

Indirect band gap
1.9309
eV
Direct band gap
1.9309
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

Ca3(GaN2)2

Computed at

2021-12-07 09:03:22.017506

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: agm003222913).

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 agm003222913
data_agm003222913
_cell_length_a     6.80304
_cell_length_b     6.80304
_cell_length_c     5.61292
_cell_angle_alpha  89.08491
_cell_angle_beta   89.08491
_cell_angle_gamma  76.25690
_cell_volume       252.28446
_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 0.01926 0.74826 0.54668 1.00000
  Ca2 Ca 0.74826 0.01926 0.04668 1.00000
  Ca3 Ca 0.39906 0.60094 0.25000 1.00000
  Ca4 Ca 0.98074 0.25174 0.45332 1.00000
  Ca5 Ca 0.60094 0.39906 0.75000 1.00000
  Ca6 Ca 0.25174 0.98074 0.95332 1.00000
  Ga1 Ga 0.17754 0.41574 0.90458 1.00000
  Ga2 Ga 0.41574 0.17754 0.40458 1.00000
  Ga3 Ga 0.58426 0.82246 0.59542 1.00000
  Ga4 Ga 0.82246 0.58426 0.09542 1.00000
  N1 N 0.73949 0.57584 0.43320 1.00000
  N2 N 0.70810 0.05757 0.51682 1.00000
  N3 N 0.57584 0.73949 0.93320 1.00000
  N4 N 0.26051 0.42416 0.56680 1.00000
  N5 N 0.94243 0.29190 0.98318 1.00000
  N6 N 0.42416 0.26051 0.06680 1.00000
  N7 N 0.05757 0.70810 0.01682 1.00000
  N8 N 0.29190 0.94243 0.48318 1.00000
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