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CrGe3

Alexandria ALEX

Alex-ID: agm002145379 · Space group: Imma (#74)

Basic Information

Formula
CrGe3
Alex-ID
agm002145379
Elements
2
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
131.19
ų
Cell a
4.4640
Å
Cell b
6.7040
Å
Cell c
6.7040
Å
α angle
135.50
°
β angle
109.47
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGe3
Cr
2.00 · 25.0%
Ge
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2225
eV/atom
Formation energy
0.1779
eV/atom
Corrected total energy
-45.5276
eV
Raw total energy
-45.5276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
0.6823
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3_455_spg74

Decomposition

Cr3Ge Ge

Computed at

2018-05-28 19:17:23

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: agm002145379).

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 agm002145379
data_agm002145379
_cell_length_a     4.46402
_cell_length_b     6.70404
_cell_length_c     6.70397
_cell_angle_alpha  135.49971
_cell_angle_beta   109.46787
_cell_angle_gamma  70.53247
_cell_volume       131.19060
_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 0.15571 0.59424 0.40575 1.00000
  Cr2 Cr 0.84429 0.40576 0.59425 1.00000
  Ge1 Ge 0.93784 0.81255 0.18743 1.00000
  Ge2 Ge 0.65525 0.34547 0.15620 1.00000
  Ge3 Ge 0.65521 0.84376 0.65439 1.00000
  Ge4 Ge 0.06216 0.18745 0.81258 1.00000
  Ge5 Ge 0.34475 0.65453 0.84380 1.00000
  Ge6 Ge 0.34479 0.15624 0.34561 1.00000
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