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Ce12In3Ge

Alexandria ALEX

Alex-ID: agm045131027 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce12In3Ge
Alex-ID
agm045131027
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
430.18
ų
Cell a
4.7615
Å
Cell b
4.7615
Å
Cell c
18.9738
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce12In3Ge
Ce
12.00 · 75.0%
In
3.00 · 18.8%
Ge
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.2378
eV/atom
Corrected total energy
-87.9381
eV
Raw total energy
-87.9381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.0571
Total magnetisation
10.8753
μB

Additional Information

Prototype ID

AB3C12_336_spg12

Decomposition

Ce2In Ce2Ge Ce

Computed at

2025-01-22 13:22:37

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: agm045131027).

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 agm045131027
data_agm045131027
_cell_length_a     4.76154
_cell_length_b     4.76154
_cell_length_c     18.97381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.17889
_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 0.50000 0.50000 0.24582 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ce4 Ce 0.50000 0.50000 0.75418 1.00000
  Ce5 Ce 0.50000 0.00000 0.11559 1.00000
  Ce6 Ce 0.50000 0.00000 0.37222 1.00000
  Ce7 Ce 0.50000 0.00000 0.62778 1.00000
  Ce8 Ce 0.50000 0.00000 0.88441 1.00000
  Ce9 Ce 0.00000 0.50000 0.11559 1.00000
  Ce10 Ce 0.00000 0.50000 0.37222 1.00000
  Ce11 Ce 0.00000 0.50000 0.62778 1.00000
  Ce12 Ce 0.00000 0.50000 0.88441 1.00000
  In1 In 0.00000 0.00000 0.24442 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.75558 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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