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Ac8CeN4

Alexandria ALEX

Alex-ID: agm097595482 · Space group: Cm (#8)

Basic Information

Formula
Ac8CeN4
Alex-ID
agm097595482
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
414.91
ų
Cell a
3.9611
Å
Cell b
10.9164
Å
Cell c
11.4455
Å
α angle
58.89
°
β angle
80.06
°
γ angle
79.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8CeN4
Ac
8.00 · 61.5%
Ce
1.00 · 7.7%
N
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-0.7253
eV/atom
Corrected total energy
-80.0405
eV
Raw total energy
-80.0405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
15.2203
Total magnetisation
0.4286
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Ac CeN AcN

Computed at

2025-06-17 18:08:15

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: agm097595482).

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 agm097595482
data_agm097595482
_cell_length_a     3.96114
_cell_length_b     10.91635
_cell_length_c     11.44554
_cell_angle_alpha  58.88758
_cell_angle_beta   80.05782
_cell_angle_gamma  79.59713
_cell_volume       414.90820
_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
  Ac1 Ac 0.29061 0.25868 0.31547 1.00000
  Ac2 Ac 0.26578 0.61520 0.00887 1.00000
  Ac3 Ac 0.44308 0.62856 0.63662 1.00000
  Ac4 Ac 0.12769 0.23918 0.65960 1.00000
  Ac5 Ac 0.97443 0.90522 0.29781 1.00000
  Ac6 Ac 0.64612 0.53216 0.33195 1.00000
  Ac7 Ac 0.92725 0.30486 0.99431 1.00000
  Ac8 Ac 0.78657 0.95647 0.62501 1.00000
  Ce1 Ce 0.59253 0.98634 0.98083 1.00000
  N1 N 0.05103 0.08239 0.96778 1.00000
  N2 N 0.78035 0.45034 0.14396 1.00000
  N3 N 0.70290 0.25634 0.49330 1.00000
  N4 N 0.91167 0.78428 0.54449 1.00000
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