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Cr(GeI3)4

Alexandria ALEX

Alex-ID: agm099599472 · Space group: P1 (#1)

Basic Information

Formula
Cr(GeI3)4
Alex-ID
agm099599472
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
908.38
ų
Cell a
7.6073
Å
Cell b
11.0664
Å
Cell c
10.8911
Å
α angle
95.82
°
β angle
85.51
°
γ angle
87.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(GeI3)4
Cr
1.00 · 5.9%
Ge
4.00 · 23.5%
I
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-0.2345
eV/atom
Corrected total energy
-50.6805
eV
Raw total energy
-50.6805
eV

Electronic Structure

Indirect band gap
0.1204
eV
Direct band gap
0.1643
eV
DOS at Fermi level
5.0334
Total magnetisation
3.8566
μB

Additional Information

Prototype ID

AB4C12_842_spg1

Decomposition

GeI4 GeI2 CrI3

Computed at

2025-04-22 02:28:08

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: agm099599472).

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 agm099599472
data_agm099599472
_cell_length_a     7.60734
_cell_length_b     11.06645
_cell_length_c     10.89114
_cell_angle_alpha  95.82036
_cell_angle_beta   85.50757
_cell_angle_gamma  87.82956
_cell_volume       908.38412
_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
  Cr1 Cr 0.58242 0.77705 0.75934 1.00000
  Ge1 Ge 0.74894 0.95355 0.05940 1.00000
  Ge2 Ge 0.88781 0.31546 0.00515 1.00000
  Ge3 Ge 0.70069 0.96514 0.47678 1.00000
  Ge4 Ge 0.84548 0.47051 0.61578 1.00000
  I1 I 0.44508 0.82439 0.99837 1.00000
  I2 I 0.56466 0.25328 0.02469 1.00000
  I3 I 0.66223 0.71080 0.51107 1.00000
  I4 I 0.70857 0.30138 0.46829 1.00000
  I5 I 0.47317 0.00046 0.69827 1.00000
  I6 I 0.56241 0.53233 0.78699 1.00000
  I7 I 0.44920 0.00258 0.32664 1.00000
  I8 I 0.92316 0.53446 0.09798 1.00000
  I9 I 0.92293 0.84237 0.83656 1.00000
  I10 I 0.00645 0.28440 0.76661 1.00000
  I11 I 0.94048 0.82838 0.21744 1.00000
  I12 I 0.07634 0.15345 0.10064 1.00000
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