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Ce2Th4Ge3N2

Alexandria ALEX

Alex-ID: agm004489205 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Th4Ge3N2
Alex-ID
agm004489205
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
278.77
ų
Cell a
4.7653
Å
Cell b
4.7653
Å
Cell c
12.7302
Å
α angle
100.79
°
β angle
100.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Th4Ge3N2
Ce
2.00 · 18.2%
Th
4.00 · 36.4%
Ge
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
-0.9422
eV/atom
Corrected total energy
-81.6781
eV
Raw total energy
-81.6781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0018
Total magnetisation
2.0553
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

CeTh5N6 Th3Ge2 Ce5Ge4 ThGe

Computed at

2022-06-18 03:13:54.815404

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: agm004489205).

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 agm004489205
data_agm004489205
_cell_length_a     4.76529
_cell_length_b     4.76529
_cell_length_c     12.73024
_cell_angle_alpha  100.78733
_cell_angle_beta   100.78733
_cell_angle_gamma  90.00000
_cell_volume       278.76717
_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 0.30029 0.30029 0.60058 1.00000
  Ce2 Ce 0.69971 0.69971 0.39942 1.00000
  Th1 Th 0.41990 0.91990 0.83981 1.00000
  Th2 Th 0.91990 0.41990 0.83981 1.00000
  Th3 Th 0.08010 0.58010 0.16019 1.00000
  Th4 Th 0.58010 0.08010 0.16019 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.17280 0.17279 0.34559 1.00000
  Ge3 Ge 0.82720 0.82721 0.65441 1.00000
  N1 N 0.39682 0.39682 0.79363 1.00000
  N2 N 0.60318 0.60318 0.20637 1.00000
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