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U3Co2Ge7

Alexandria ALEX

Alex-ID: agm005272641 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
U3Co2Ge7
Alex-ID
agm005272641
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
216.09
ų
Cell a
12.6713
Å
Cell b
12.6713
Å
Cell c
4.1732
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Co2Ge7
U
3.00 · 25.0%
Co
2.00 · 16.7%
Ge
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.3165
eV/atom
Corrected total energy
-84.2321
eV
Raw total energy
-84.2321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
21.4851
Total magnetisation
6.0523
μB

Additional Information

Prototype ID

A2B3C7_13_spg10

Decomposition

U3Co3Ge4 U3Co4Ge7 UGe3

Computed at

2023-04-21 13:35:09.480278

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: agm005272641).

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 agm005272641
data_agm005272641
_cell_length_a     12.67132
_cell_length_b     12.67132
_cell_length_c     4.17317
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.18572
_cell_volume       216.09358
_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
  U1 U 0.18561 0.81439 0.00000 1.00000
  U2 U 0.81439 0.18561 0.00000 1.00000
  U3 U 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.37190 0.62810 0.50000 1.00000
  Co2 Co 0.62810 0.37190 0.50000 1.00000
  Ge1 Ge 0.27965 0.72035 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.58835 0.41165 0.00000 1.00000
  Ge4 Ge 0.41165 0.58835 0.00000 1.00000
  Ge5 Ge 0.91241 0.08759 0.50000 1.00000
  Ge6 Ge 0.08759 0.91241 0.50000 1.00000
  Ge7 Ge 0.72035 0.27965 0.50000 1.00000
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