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Ce3ThIn4

Alexandria ALEX

Alex-ID: agm012425892 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce3ThIn4
Alex-ID
agm012425892
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
220.24
ų
Cell a
4.8392
Å
Cell b
4.8392
Å
Cell c
9.4048
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3ThIn4
Ce
3.00 · 37.5%
Th
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.3262
eV/atom
Corrected total energy
-38.9124
eV
Raw total energy
-38.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.5139
Total magnetisation
2.7033
μB

Additional Information

Prototype ID

AB3C4_364_spg12

Decomposition

CeTh5In6 CeIn

Computed at

2025-02-07 06:44:15

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: agm012425892).

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 agm012425892
data_agm012425892
_cell_length_a     4.83921
_cell_length_b     4.83921
_cell_length_c     9.40483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.24176
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.75136 1.00000
  In2 In 0.00000 0.50000 0.24864 1.00000
  In3 In 0.50000 0.00000 0.24864 1.00000
  In4 In 0.50000 0.00000 0.75136 1.00000
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