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Ce3Zn8In3

Alexandria ALEX

Alex-ID: agm005684012 · Space group: Immm (#71)

Basic Information

Formula
Ce3Zn8In3
Alex-ID
agm005684012
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
290.79
ų
Cell a
4.4769
Å
Cell b
8.5727
Å
Cell c
8.5727
Å
α angle
68.69
°
β angle
74.86
°
γ angle
74.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Zn8In3
Ce
3.00 · 21.4%
Zn
8.00 · 57.1%
In
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.2721
eV/atom
Corrected total energy
-40.1456
eV
Raw total energy
-40.1456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.5467
Total magnetisation
2.5431
μB

Additional Information

Prototype ID

A3B3C8_60_spg71

Decomposition

Ce3Zn22 Ce3Zn11 CeIn3

Computed at

2023-06-29 12:06:33.808813

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: agm005684012).

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 agm005684012
data_agm005684012
_cell_length_a     4.47693
_cell_length_b     8.57271
_cell_length_c     8.57271
_cell_angle_alpha  68.69302
_cell_angle_beta   74.86374
_cell_angle_gamma  74.86375
_cell_volume       290.79360
_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 0.50000 1.00000
  Ce2 Ce 0.80349 0.19651 0.19651 1.00000
  Ce3 Ce 0.19651 0.80349 0.80349 1.00000
  Zn1 Zn 0.65472 0.07999 0.61057 1.00000
  Zn2 Zn 0.34528 0.92001 0.38943 1.00000
  Zn3 Zn 0.65472 0.61057 0.07999 1.00000
  Zn4 Zn 0.34528 0.38943 0.92001 1.00000
  Zn5 Zn 0.83397 0.79380 0.53825 1.00000
  Zn6 Zn 0.16603 0.20620 0.46175 1.00000
  Zn7 Zn 0.83397 0.53825 0.79380 1.00000
  Zn8 Zn 0.16603 0.46175 0.20620 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.78085 0.21915 1.00000
  In3 In 1.00000 0.21915 0.78085 1.00000
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