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CeThAu

Alexandria ALEX

Alex-ID: agm005585151 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CeThAu
Alex-ID
agm005585151
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
162.51
ų
Cell a
4.3609
Å
Cell b
4.4305
Å
Cell c
8.4145
Å
α angle
91.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeThAu
Ce
2.00 · 33.3%
Th
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.3693
eV/atom
Corrected total energy
-35.4830
eV
Raw total energy
-35.4829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
12.0596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9911_spg59

Decomposition

Th2Au CeTh3 CeAu

Computed at

2023-06-17 04:17:10.129916

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: agm005585151).

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 agm005585151
data_agm005585151
_cell_length_a     4.36087
_cell_length_b     4.43045
_cell_length_c     8.41447
_cell_angle_alpha  91.62603
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.50740
_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 0.25000 0.80879 0.01521 1.00000
  Ce2 Ce 0.75000 0.19121 0.98479 1.00000
  Th1 Th 0.25000 0.24975 0.36853 1.00000
  Th2 Th 0.75000 0.75025 0.63147 1.00000
  Au1 Au 0.25000 0.27787 0.72879 1.00000
  Au2 Au 0.75000 0.72213 0.27121 1.00000
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