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Ca3GeI2

Alexandria ALEX

Alex-ID: agm005671785 · Space group: C2/m (#12)

Basic Information

Formula
Ca3GeI2
Alex-ID
agm005671785
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.46
ų
Cell a
7.8586
Å
Cell b
7.8586
Å
Cell c
8.0737
Å
α angle
99.44
°
β angle
99.44
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3GeI2
Ca
6.00 · 50.0%
Ge
2.00 · 16.7%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.0954
eV/atom
Corrected total energy
-40.5925
eV
Raw total energy
-40.5925
eV

Electronic Structure

Indirect band gap
0.9051
eV
Direct band gap
0.9484
eV
DOS at Fermi level
-0.0935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Ca4GeI4 Ca2Ge

Computed at

2023-08-07 06:54:04.424400

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: agm005671785).

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 agm005671785
data_agm005671785
_cell_length_a     7.85864
_cell_length_b     7.85865
_cell_length_c     8.07366
_cell_angle_alpha  99.43534
_cell_angle_beta   99.43557
_cell_angle_gamma  119.89309
_cell_volume       408.46149
_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
  Ca1 Ca 0.63866 0.97201 0.80012 1.00000
  Ca2 Ca 0.02799 0.36133 0.19988 1.00000
  Ca3 Ca 0.89036 0.59811 0.79736 1.00000
  Ca4 Ca 0.26476 0.22368 0.79735 1.00000
  Ca5 Ca 0.40189 0.10965 0.20264 1.00000
  Ca6 Ca 0.77632 0.73524 0.20265 1.00000
  Ge1 Ge 0.00069 0.99931 1.00000 1.00000
  Ge2 Ge 0.66596 0.33404 1.00000 1.00000
  I1 I 0.83336 0.16664 0.50000 1.00000
  I2 I 0.33333 0.66667 0.00000 1.00000
  I3 I 0.17749 0.82251 0.50000 1.00000
  I4 I 0.48920 0.51080 0.50000 1.00000
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