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Ca4Ce3GaN8

Alexandria ALEX

Alex-ID: agm004735002 · Space group: C2/m (#12)

Basic Information

Formula
Ca4Ce3GaN8
Alex-ID
agm004735002
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.67
ų
Cell a
6.8270
Å
Cell b
6.9163
Å
Cell c
7.0583
Å
α angle
119.35
°
β angle
118.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ce3GaN8
Ca
4.00 · 25.0%
Ce
3.00 · 18.8%
Ga
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
-1.1589
eV/atom
Corrected total energy
-111.0010
eV
Raw total energy
-111.0010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
14.3386
Total magnetisation
0.6737
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ca3(GaN2)2 CaN2 CaCeN2 GaN

Computed at

2022-07-08 07:01:43.976705

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: agm004735002).

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 agm004735002
data_agm004735002
_cell_length_a     6.82703
_cell_length_b     6.91625
_cell_length_c     7.05828
_cell_angle_alpha  119.35190
_cell_angle_beta   118.92199
_cell_angle_gamma  90.00000
_cell_volume       241.67417
_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 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  N1 N 0.23263 0.71937 0.98900 1.00000
  N2 N 0.26240 0.74185 0.52481 1.00000
  N3 N 0.26059 0.27781 0.52118 1.00000
  N4 N 0.75638 0.71937 0.98900 1.00000
  N5 N 0.24362 0.28063 0.01100 1.00000
  N6 N 0.73941 0.72219 0.47882 1.00000
  N7 N 0.73760 0.25815 0.47519 1.00000
  N8 N 0.76737 0.28063 0.01100 1.00000
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