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Ce6Ge7I3

Alexandria ALEX

Alex-ID: agm008106984 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ce6Ge7I3
Alex-ID
agm008106984
Elements
3
Sites
32
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
860.21
ų
Cell a
4.1476
Å
Cell b
12.1784
Å
Cell c
17.0302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Ge7I3
Ce
12.00 · 37.5%
Ge
14.00 · 43.8%
I
6.00 · 18.8%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.8452
eV/atom
Corrected total energy
-172.1957
eV
Raw total energy
-172.1957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
75.0294
Total magnetisation
9.8665
μB

Additional Information

Prototype ID

A3B6C7_0_spg59

Decomposition

Ce2GeI2 CeI3 Ce3Ge5

Computed at

2025-01-12 21:34:40.924702

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: agm008106984).

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 agm008106984
data_agm008106984
_cell_length_a     4.14758
_cell_length_b     12.17840
_cell_length_c     17.03015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       860.20777
_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 0.65076 0.00000 1.00000
  Ce2 Ce 0.00000 0.34924 0.50000 1.00000
  Ce3 Ce 0.50000 0.63249 0.25979 1.00000
  Ce4 Ce 0.00000 0.36751 0.24021 1.00000
  Ce5 Ce 0.50000 0.63249 0.74021 1.00000
  Ce6 Ce 0.00000 0.36751 0.75979 1.00000
  Ce7 Ce 0.50000 0.92757 0.38190 1.00000
  Ce8 Ce 0.00000 0.07243 0.11810 1.00000
  Ce9 Ce 0.50000 0.92757 0.61810 1.00000
  Ce10 Ce 0.00000 0.07243 0.88190 1.00000
  Ce11 Ce 0.50000 0.63687 0.50000 1.00000
  Ce12 Ce 0.00000 0.36313 0.00000 1.00000
  Ge1 Ge 0.00000 0.84652 0.50000 1.00000
  Ge2 Ge 0.50000 0.15348 0.00000 1.00000
  Ge3 Ge 0.50000 0.40928 0.37276 1.00000
  Ge4 Ge 0.00000 0.59072 0.12724 1.00000
  Ge5 Ge 0.50000 0.40928 0.62724 1.00000
  Ge6 Ge 0.00000 0.59072 0.87276 1.00000
  Ge7 Ge 0.00000 0.74953 0.36636 1.00000
  Ge8 Ge 0.50000 0.25047 0.13364 1.00000
  Ge9 Ge 0.00000 0.74953 0.63364 1.00000
  Ge10 Ge 0.50000 0.25047 0.86636 1.00000
  Ge11 Ge 0.00000 0.53861 0.37917 1.00000
  Ge12 Ge 0.50000 0.46139 0.12083 1.00000
  Ge13 Ge 0.50000 0.46139 0.87917 1.00000
  Ge14 Ge 0.00000 0.53861 0.62083 1.00000
  I1 I 0.50000 0.88548 0.19129 1.00000
  I2 I 0.00000 0.11452 0.30871 1.00000
  I3 I 0.00000 0.86114 0.00000 1.00000
  I4 I 0.50000 0.13886 0.50000 1.00000
  I5 I 0.50000 0.88548 0.80871 1.00000
  I6 I 0.00000 0.11452 0.69129 1.00000
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