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Ca3Ce2N4

Alexandria ALEX

Alex-ID: agm005690203 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Ce2N4
Alex-ID
agm005690203
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.81
ų
Cell a
3.6103
Å
Cell b
6.2392
Å
Cell c
7.8984
Å
α angle
75.98
°
β angle
76.79
°
γ angle
73.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ce2N4
Ca
3.00 · 33.3%
Ce
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-1.2587
eV/atom
Corrected total energy
-61.0118
eV
Raw total energy
-61.0118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
5.0079
Total magnetisation
0.4353
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

CaCeN2 Ca

Computed at

2023-06-27 18:45:23.960942

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: agm005690203).

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 agm005690203
data_agm005690203
_cell_length_a     3.61025
_cell_length_b     6.23921
_cell_length_c     7.89841
_cell_angle_alpha  75.98491
_cell_angle_beta   76.78869
_cell_angle_gamma  73.18278
_cell_volume       162.81114
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.20544 0.40583 0.18329 1.00000
  Ca3 Ca 0.79456 0.59417 0.81671 1.00000
  Ce1 Ce 0.60028 0.17771 0.62172 1.00000
  Ce2 Ce 0.39972 0.82229 0.37828 1.00000
  N1 N 0.80122 0.07431 0.32325 1.00000
  N2 N 0.19878 0.92569 0.67675 1.00000
  N3 N 0.41115 0.29925 0.87846 1.00000
  N4 N 0.58885 0.70075 0.12154 1.00000
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