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CrGe2

Alexandria ALEX

Alex-ID: agm002145374 · Space group: I4/mmm (#139)

Basic Information

Formula
CrGe2
Alex-ID
agm002145374
Elements
2
Sites
3
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
42.00
ų
Cell a
3.2298
Å
Cell b
3.2298
Å
Cell c
4.6285
Å
α angle
110.42
°
β angle
110.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGe2
Cr
1.00 · 33.3%
Ge
2.00 · 66.7%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
0.0481
eV/atom
Corrected total energy
-18.7137
eV
Raw total energy
-18.7137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.2040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_0_spg139

Decomposition

Cr3Ge Ge

Computed at

2018-05-19 04:12:08

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: agm002145374).

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 agm002145374
data_agm002145374
_cell_length_a     3.22984
_cell_length_b     3.22984
_cell_length_c     4.62853
_cell_angle_alpha  110.42037
_cell_angle_beta   110.42037
_cell_angle_gamma  90.00000
_cell_volume       41.99687
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.65971 0.65971 0.31942 1.00000
  Ge2 Ge 0.34029 0.34029 0.68058 1.00000
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