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CaGaN

Alexandria ALEX

Alex-ID: agm070164697 · Space group: Cmcm (#63)

Basic Information

Formula
CaGaN
Alex-ID
agm070164697
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
93.86
ų
Cell a
5.9830
Å
Cell b
5.9830
Å
Cell c
4.9904
Å
α angle
89.97
°
β angle
90.03
°
γ angle
148.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGaN
Ca
2.00 · 33.3%
Ga
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.8242
eV/atom
Corrected total energy
-30.9130
eV
Raw total energy
-30.9130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
0.6627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_600_spg11

Decomposition

CaGaN

Computed at

2025-04-15 02:12:31

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: agm070164697).

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 agm070164697
data_agm070164697
_cell_length_a     5.98300
_cell_length_b     5.98300
_cell_length_c     4.99035
_cell_angle_alpha  89.97450
_cell_angle_beta   90.02550
_cell_angle_gamma  148.30315
_cell_volume       93.85975
_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 0.67677 0.32323 0.24991 1.00000
  Ca2 Ca 0.32323 0.67677 0.75009 1.00000
  Ga1 Ga 0.93935 0.06065 0.25013 1.00000
  Ga2 Ga 0.06065 0.93935 0.74987 1.00000
  N1 N 0.66813 0.33187 0.74994 1.00000
  N2 N 0.33187 0.66813 0.25006 1.00000
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