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Ce3Zn7In2

Alexandria ALEX

Alex-ID: agm024336473 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Zn7In2
Alex-ID
agm024336473
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
249.17
ų
Cell a
9.4659
Å
Cell b
9.4659
Å
Cell c
9.4659
Å
α angle
35.00
°
β angle
35.00
°
γ angle
35.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Zn7In2
Ce
3.00 · 25.0%
Zn
7.00 · 58.3%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.1878
eV/atom
Corrected total energy
-34.5415
eV
Raw total energy
-34.5415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1098
Total magnetisation
2.6631
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

CeZn3 CeIn3

Computed at

2025-05-17 18:04:11

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: agm024336473).

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 agm024336473
data_agm024336473
_cell_length_a     9.46591
_cell_length_b     9.46591
_cell_length_c     9.46591
_cell_angle_alpha  35.00131
_cell_angle_beta   35.00131
_cell_angle_gamma  35.00131
_cell_volume       249.16836
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.14280 0.14280 0.14280 1.00000
  Ce3 Ce 0.85720 0.85720 0.85720 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.07742 0.59273 0.59273 1.00000
  Zn3 Zn 0.59273 0.59273 0.07742 1.00000
  Zn4 Zn 0.59273 0.07742 0.59273 1.00000
  Zn5 Zn 0.92258 0.40727 0.40727 1.00000
  Zn6 Zn 0.40727 0.92258 0.40727 1.00000
  Zn7 Zn 0.40727 0.40727 0.92258 1.00000
  In1 In 0.33648 0.33648 0.33648 1.00000
  In2 In 0.66352 0.66352 0.66352 1.00000
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