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CaInGe2

Alexandria ALEX

Alex-ID: agm002811661 · Space group: I-42d (#122)

Basic Information

Formula
CaInGe2
Alex-ID
agm002811661
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
198.35
ų
Cell a
7.9599
Å
Cell b
7.9599
Å
Cell c
6.4405
Å
α angle
51.83
°
β angle
51.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaInGe2
Ge
4.00 · 50.0%
Ca
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2704
eV/atom
Formation energy
-0.0953
eV/atom
Corrected total energy
-28.7755
eV
Raw total energy
-28.7755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

CaGe2 In

Computed at

2016-03-17 21:25:09

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: agm002811661).

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 agm002811661
data_agm002811661
_cell_length_a     7.95988
_cell_length_b     7.95988
_cell_length_c     6.44051
_cell_angle_alpha  51.83305
_cell_angle_beta   51.83305
_cell_angle_gamma  90.00000
_cell_volume       198.34972
_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
  Ge1 Ge 0.65945 0.12500 0.25000 1.00000
  Ge2 Ge 0.09055 0.62500 0.25000 1.00000
  Ge3 Ge 0.37500 0.34055 0.75000 1.00000
  Ge4 Ge 0.87500 0.90945 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
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