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U3(CoGe2)2

Alexandria ALEX

Alex-ID: agm005597486 · Space group: C2/m (#12)

Basic Information

Formula
U3(CoGe2)2
Alex-ID
agm005597486
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.45
ų
Cell a
4.1746
Å
Cell b
5.6558
Å
Cell c
7.9005
Å
α angle
101.33
°
β angle
90.00
°
γ angle
111.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(CoGe2)2
U
3.00 · 33.3%
Co
2.00 · 22.2%
Ge
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.2722
eV/atom
Corrected total energy
-69.0316
eV
Raw total energy
-69.0316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
16.9498
Total magnetisation
5.4480
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

U3Co3Ge4 U2Ge UGe3

Computed at

2023-06-26 21:53:13.364198

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: agm005597486).

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 agm005597486
data_agm005597486
_cell_length_a     4.17458
_cell_length_b     5.65581
_cell_length_c     7.90046
_cell_angle_alpha  101.32866
_cell_angle_beta   90.00004
_cell_angle_gamma  111.65716
_cell_volume       169.45060
_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 0.65478 0.30957 0.66253 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  U3 U 0.34522 0.69043 0.33747 1.00000
  Co1 Co 0.57309 0.14619 0.25827 1.00000
  Co2 Co 0.42691 0.85381 0.74173 1.00000
  Ge1 Ge 0.72477 0.44954 0.07917 1.00000
  Ge2 Ge 0.27523 0.55046 0.92083 1.00000
  Ge3 Ge 0.92470 0.84940 0.60815 1.00000
  Ge4 Ge 0.07530 0.15060 0.39185 1.00000
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