Navigation

HEAS Data Platform · Materials Science Database

Ce2Th(CrN2)3

Alexandria ALEX

Alex-ID: agm044334186 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Th(CrN2)3
Alex-ID
agm044334186
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.90
ų
Cell a
5.7462
Å
Cell b
5.7462
Å
Cell c
5.4504
Å
α angle
79.89
°
β angle
79.89
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Th(CrN2)3
Ce
2.00 · 16.7%
Th
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2289
eV/atom
Formation energy
-1.0823
eV/atom
Corrected total energy
-108.8631
eV
Raw total energy
-108.8631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
2.9158
Total magnetisation
5.9809
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ce3Cr10N11 Th3CrN6 Th2CrN3 Ce2CrN3

Computed at

2024-08-14 17:36:26.009125

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: agm044334186).

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 agm044334186
data_agm044334186
_cell_length_a     5.74616
_cell_length_b     5.74616
_cell_length_c     5.45043
_cell_angle_alpha  79.88858
_cell_angle_beta   79.88858
_cell_angle_gamma  120.01840
_cell_volume       145.89742
_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
  Ce1 Ce 0.66653 0.33347 0.50000 1.00000
  Ce2 Ce 0.33347 0.66653 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.83081 0.16919 0.00000 1.00000
  Cr2 Cr 0.16919 0.83081 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.56480 0.90032 0.79916 1.00000
  N2 N 0.76372 0.76372 0.20182 1.00000
  N3 N 0.43520 0.09968 0.20084 1.00000
  N4 N 0.90032 0.56480 0.79916 1.00000
  N5 N 0.23628 0.23628 0.79818 1.00000
  N6 N 0.09968 0.43520 0.20084 1.00000
Get direct link