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Ca2GeCl

Alexandria ALEX

Alex-ID: agm002815005 · Space group: I-42d (#122)

Basic Information

Formula
Ca2GeCl
Alex-ID
agm002815005
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
236.97
ų
Cell a
7.5451
Å
Cell b
7.5451
Å
Cell c
6.7669
Å
α angle
56.12
°
β angle
56.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2GeCl
Ge
2.00 · 25.0%
Ca
4.00 · 50.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3670
eV/atom
Formation energy
-1.0789
eV/atom
Corrected total energy
-28.3818
eV
Raw total energy
-28.3818
eV

Electronic Structure

Indirect band gap
0.0639
eV
Direct band gap
0.1358
eV
DOS at Fermi level
0.2324
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

Ca5Ge3 CaGe CaCl2

Computed at

2016-10-31 03:22:44

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: agm002815005).

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 agm002815005
data_agm002815005
_cell_length_a     7.54513
_cell_length_b     7.54513
_cell_length_c     6.76689
_cell_angle_alpha  56.11667
_cell_angle_beta   56.11667
_cell_angle_gamma  90.00000
_cell_volume       236.96591
_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 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.61347 0.12500 0.25000 1.00000
  Ca2 Ca 0.13653 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.38653 0.75000 1.00000
  Ca4 Ca 0.87500 0.86347 0.75000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.25000 0.75000 0.50000 1.00000
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