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Ca8CeN4

Alexandria ALEX

Alex-ID: agm097655487 · Space group: Cm (#8)

Basic Information

Formula
Ca8CeN4
Alex-ID
agm097655487
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
315.80
ų
Cell a
3.5901
Å
Cell b
9.9311
Å
Cell c
11.3078
Å
α angle
126.95
°
β angle
80.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8CeN4
Ca
8.00 · 61.5%
Ce
1.00 · 7.7%
N
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.7651
eV/atom
Corrected total energy
-63.7071
eV
Raw total energy
-63.7071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.1118
Total magnetisation
0.7186
μB

Additional Information

Prototype ID

AB4C8_1634_spg8

Decomposition

CaCeN2 Ca2N Ca

Computed at

2025-06-22 09:31:15

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: agm097655487).

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 agm097655487
data_agm097655487
_cell_length_a     3.59009
_cell_length_b     9.93109
_cell_length_c     11.30776
_cell_angle_alpha  126.94533
_cell_angle_beta   80.87188
_cell_angle_gamma  90.00442
_cell_volume       315.80244
_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 0.69118 0.57601 0.07837 1.00000
  Ca2 Ca 0.16983 0.29881 0.12097 1.00000
  Ca3 Ca 0.55493 0.20375 0.35259 1.00000
  Ca4 Ca 0.84266 0.96114 0.77603 1.00000
  Ca5 Ca 0.04282 0.92155 0.37620 1.00000
  Ca6 Ca 0.52588 0.64823 0.40914 1.00000
  Ca7 Ca 0.90429 0.55630 0.65340 1.00000
  Ca8 Ca 0.39294 0.25847 0.67687 1.00000
  Ce1 Ce 0.23442 0.88877 0.99252 1.00000
  N1 N 0.70365 0.07288 0.05390 1.00000
  N2 N 0.11022 0.60462 0.24009 1.00000
  N3 N 0.35428 0.77441 0.75286 1.00000
  N4 N 0.97289 0.23505 0.51706 1.00000
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