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Ce2Th2Au

Alexandria ALEX

Alex-ID: agm034290654 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2Th2Au
Alex-ID
agm034290654
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
143.63
ų
Cell a
11.3440
Å
Cell b
11.3440
Å
Cell c
11.3440
Å
α angle
161.72
°
β angle
161.72
°
γ angle
25.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Th2Au
Ce
2.00 · 40.0%
Th
2.00 · 40.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.2044
eV/atom
Corrected total energy
-31.0117
eV
Raw total energy
-31.0117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
13.4609
Total magnetisation
1.5612
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

Ce3Th CeTh3 CeAu

Computed at

2025-04-16 14:50:22

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: agm034290654).

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 agm034290654
data_agm034290654
_cell_length_a     11.34399
_cell_length_b     11.34399
_cell_length_c     11.34399
_cell_angle_alpha  161.71653
_cell_angle_beta   161.71653
_cell_angle_gamma  25.96887
_cell_volume       143.62588
_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 0.58477 0.58477 0.00000 1.00000
  Ce2 Ce 0.41523 0.41523 0.00000 1.00000
  Th1 Th 0.80380 0.80380 0.00000 1.00000
  Th2 Th 0.19620 0.19620 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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