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Co6GeB2

Alexandria ALEX

Alex-ID: agm005694244 · Space group: Immm (#71)

Basic Information

Formula
Co6GeB2
Alex-ID
agm005694244
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
174.93
ų
Cell a
6.1179
Å
Cell b
6.1179
Å
Cell c
6.1179
Å
α angle
103.79
°
β angle
111.44
°
γ angle
113.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6GeB2
Co
12.00 · 66.7%
Ge
2.00 · 11.1%
B
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.1786
eV/atom
Corrected total energy
-124.6440
eV
Raw total energy
-124.6440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
17.3572
Total magnetisation
9.2913
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Co21(GeB3)2 CoGe CoB

Computed at

2023-07-06 11:10:24.321158

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: agm005694244).

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 agm005694244
data_agm005694244
_cell_length_a     6.11785
_cell_length_b     6.11785
_cell_length_c     6.11785
_cell_angle_alpha  103.79477
_cell_angle_beta   111.43525
_cell_angle_gamma  113.33494
_cell_volume       174.93500
_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
  Co1 Co 0.48288 0.29232 0.19057 1.00000
  Co2 Co 0.51712 0.70768 0.80943 1.00000
  Co3 Co 0.89825 0.70768 0.19057 1.00000
  Co4 Co 0.10175 0.29232 0.80944 1.00000
  Co5 Co 0.20657 0.75947 0.96604 1.00000
  Co6 Co 0.79343 0.24053 0.03396 1.00000
  Co7 Co 0.79343 0.75947 0.55291 1.00000
  Co8 Co 0.20657 0.24053 0.44709 1.00000
  Co9 Co 0.30561 0.98645 0.68084 1.00000
  Co10 Co 0.69439 0.01355 0.31916 1.00000
  Co11 Co 0.69439 0.37522 0.68084 1.00000
  Co12 Co 0.30561 0.62478 0.31916 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.38187 0.88187 1.00000
  B2 B 0.50000 0.61813 0.11813 1.00000
  B3 B 0.35727 1.00000 0.35727 1.00000
  B4 B 0.64273 0.00000 0.64273 1.00000
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