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Ce2ThAl

Alexandria ALEX

Alex-ID: agm003618445 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2ThAl
Alex-ID
agm003618445
Elements
3
Sites
4
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.68
ų
Cell a
4.6322
Å
Cell b
4.6380
Å
Cell c
5.9106
Å
α angle
113.09
°
β angle
113.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ThAl
Ce
2.00 · 50.0%
Th
1.00 · 25.0%
Al
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.1260
eV/atom
Corrected total energy
-23.5396
eV
Raw total energy
-23.5396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
10.2510
Total magnetisation
1.0100
μB

Additional Information

Prototype ID

ABC2_2_spg119

Decomposition

Ce3Th CeTh3 CeAl2

Computed at

2022-04-14 02:51:07.274833

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: agm003618445).

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 agm003618445
data_agm003618445
_cell_length_a     4.63221
_cell_length_b     4.63797
_cell_length_c     5.91055
_cell_angle_alpha  113.09296
_cell_angle_beta   113.07023
_cell_angle_gamma  90.00000
_cell_volume       105.67866
_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 0.25033 0.25143 0.50066 1.00000
  Ce2 Ce 0.74967 0.74857 0.49934 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
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