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CeNd3Th2N6

Alexandria ALEX

Alex-ID: agm035960925 · Space group: C2/m (#12)

Basic Information

Formula
CeNd3Th2N6
Alex-ID
agm035960925
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.35
ų
Cell a
8.1447
Å
Cell b
8.1447
Å
Cell c
7.2832
Å
α angle
77.18
°
β angle
102.82
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3Th2N6
Ce
1.00 · 8.3%
Nd
3.00 · 25.0%
Th
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.6843
eV/atom
Corrected total energy
-103.0226
eV
Raw total energy
-103.0226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9345
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd2ThN3 Ce2ThN3

Computed at

2024-12-22 13:16:50

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: agm035960925).

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 agm035960925
data_agm035960925
_cell_length_a     8.14467
_cell_length_b     8.14467
_cell_length_c     7.28316
_cell_angle_alpha  77.18466
_cell_angle_beta   102.81534
_cell_angle_gamma  154.11912
_cell_volume       205.35419
_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 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83528 0.16472 0.66633 1.00000
  Nd3 Nd 0.16472 0.83528 0.33367 1.00000
  Th1 Th 0.83445 0.16555 0.16915 1.00000
  Th2 Th 0.16555 0.83445 0.83085 1.00000
  N1 N 0.33694 0.66306 0.40904 1.00000
  N2 N 0.66986 0.33014 0.07511 1.00000
  N3 N 0.66306 0.33694 0.59096 1.00000
  N4 N 0.00339 0.99661 0.74079 1.00000
  N5 N 0.99661 0.00339 0.25921 1.00000
  N6 N 0.33014 0.66986 0.92489 1.00000
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