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CrGe2

Alexandria ALEX

Alex-ID: agm002145373 · Space group: C2/m (#12)

Basic Information

Formula
CrGe2
Alex-ID
agm002145373
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.44
ų
Cell a
3.1710
Å
Cell b
4.8076
Å
Cell c
6.5750
Å
α angle
80.56
°
β angle
76.01
°
γ angle
70.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGe2
Cr
2.00 · 33.3%
Ge
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
0.1054
eV/atom
Corrected total energy
-37.0837
eV
Raw total energy
-37.0837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
5.3386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_83_spg12

Decomposition

Cr3Ge Ge

Computed at

2018-05-23 12:05:31

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: agm002145373).

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 agm002145373
data_agm002145373
_cell_length_a     3.17103
_cell_length_b     4.80763
_cell_length_c     6.57503
_cell_angle_alpha  80.56382
_cell_angle_beta   76.01205
_cell_angle_gamma  70.75322
_cell_volume       91.43928
_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 0.86639 0.09944 0.16775 1.00000
  Cr2 Cr 0.13361 0.90056 0.83225 1.00000
  Ge1 Ge 0.15418 0.23239 0.45913 1.00000
  Ge2 Ge 0.84582 0.76761 0.54087 1.00000
  Ge3 Ge 0.39441 0.33592 0.87394 1.00000
  Ge4 Ge 0.60559 0.66408 0.12606 1.00000
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