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Ce4Th4In3

Alexandria ALEX

Alex-ID: agm005697203 · Space group: Immm (#71)

Basic Information

Formula
Ce4Th4In3
Alex-ID
agm005697203
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
318.28
ų
Cell a
3.5848
Å
Cell b
4.6414
Å
Cell c
21.2527
Å
α angle
83.73
°
β angle
65.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Th4In3
Ce
4.00 · 36.4%
Th
4.00 · 36.4%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.1219
eV/atom
Corrected total energy
-63.0748
eV
Raw total energy
-63.0748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
25.1714
Total magnetisation
2.1235
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

CeTh3 Th CeIn

Computed at

2023-06-30 01:12:28.212031

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: agm005697203).

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 agm005697203
data_agm005697203
_cell_length_a     3.58480
_cell_length_b     4.64143
_cell_length_c     21.25274
_cell_angle_alpha  83.73126
_cell_angle_beta   65.04957
_cell_angle_gamma  90.00001
_cell_volume       318.28039
_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 0.69857 0.53981 0.92044 1.00000
  Ce2 Ce 0.30146 0.46022 0.07956 1.00000
  Ce3 Ce 0.10980 0.82177 0.35645 1.00000
  Ce4 Ce 0.89023 0.17826 0.64355 1.00000
  Th1 Th 0.45610 0.09144 0.81720 1.00000
  Th2 Th 0.37972 0.27597 0.44807 1.00000
  Th3 Th 0.62032 0.72406 0.55193 1.00000
  Th4 Th 0.54391 0.90858 0.18280 1.00000
  In1 In 0.16679 0.63360 0.73289 1.00000
  In2 In 0.83323 0.36642 0.26711 1.00000
  In3 In 0.00001 0.00001 0.00000 1.00000
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