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CaCe2N3

Alexandria ALEX

Alex-ID: agm005658982 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaCe2N3
Alex-ID
agm005658982
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
193.29
ų
Cell a
3.5696
Å
Cell b
3.5696
Å
Cell c
17.5155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2N3
Ca
2.00 · 16.7%
Ce
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-1.5322
eV/atom
Corrected total energy
-93.8414
eV
Raw total energy
-93.8414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.8910
Total magnetisation
1.4405
μB

Additional Information

Prototype ID

AB2C3_131_spg194

Decomposition

CaCeN2 CeN

Computed at

2023-08-23 19:25:29.386265

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: agm005658982).

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 agm005658982
data_agm005658982
_cell_length_a     3.56964
_cell_length_b     3.56964
_cell_length_c     17.51553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       193.28727
_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 0.25000 1.00000
  Ca2 Ca 0.00000 0.00000 0.75000 1.00000
  Ce1 Ce 0.33333 0.66667 0.91437 1.00000
  Ce2 Ce 0.66667 0.33333 0.08563 1.00000
  Ce3 Ce 0.66667 0.33333 0.41437 1.00000
  Ce4 Ce 0.33333 0.66667 0.58563 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.33333 0.66667 0.15648 1.00000
  N3 N 0.33333 0.66667 0.34352 1.00000
  N4 N 0.00000 0.00000 0.50000 1.00000
  N5 N 0.66667 0.33333 0.65648 1.00000
  N6 N 0.66667 0.33333 0.84352 1.00000
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