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CeThGaAu

Alexandria ALEX

Alex-ID: agm005207656 · Space group: Amm2 (#38)

Basic Information

Formula
CeThGaAu
Alex-ID
agm005207656
Elements
4
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
103.63
ų
Cell a
4.1987
Å
Cell b
4.3802
Å
Cell c
6.0132
Å
α angle
90.00
°
β angle
110.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeThGaAu
Ce
1.00 · 25.0%
Th
1.00 · 25.0%
Ga
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.5213
eV/atom
Corrected total energy
-21.7480
eV
Raw total energy
-21.7480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.5505
Total magnetisation
1.0706
μB

Additional Information

Prototype ID

ABCD_24_spg38

Decomposition

CeAu ThGa

Computed at

2022-07-10 11:52:31.417464

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: agm005207656).

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 agm005207656
data_agm005207656
_cell_length_a     4.19873
_cell_length_b     4.38016
_cell_length_c     6.01322
_cell_angle_alpha  90.00000
_cell_angle_beta   110.43377
_cell_angle_gamma  90.00000
_cell_volume       103.63098
_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 0.14476 0.00000 0.28951 1.00000
  Th1 Th 0.85640 0.50000 0.71279 1.00000
  Ga1 Ga 0.42247 0.00000 0.84494 1.00000
  Au1 Au 0.57638 0.50000 0.15276 1.00000
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