Navigation

HEAS Data Platform · Materials Science Database

U2Tc3Ge2

Alexandria ALEX

Alex-ID: agm003306256 · Space group: C2/m (#12)

Basic Information

Formula
U2Tc3Ge2
Alex-ID
agm003306256
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.88
ų
Cell a
4.4081
Å
Cell b
4.9339
Å
Cell c
6.7279
Å
α angle
93.96
°
β angle
109.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Tc3Ge2
U
2.00 · 28.6%
Tc
3.00 · 42.9%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
-0.1780
eV/atom
Corrected total energy
-64.1549
eV
Raw total energy
-64.1549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2251
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

A2B2C3_201_spg12

Decomposition

U2Tc5Ge U2Tc U4Tc7Ge6

Computed at

2022-02-02 15:59:41.671077

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: agm003306256).

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 agm003306256
data_agm003306256
_cell_length_a     4.40813
_cell_length_b     4.93391
_cell_length_c     6.72790
_cell_angle_alpha  93.96128
_cell_angle_beta   109.12323
_cell_angle_gamma  90.00000
_cell_volume       137.88222
_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 0.14692 0.37879 0.29384 1.00000
  U2 U 0.85308 0.62121 0.70616 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.21245 0.82137 0.42491 1.00000
  Tc3 Tc 0.78755 0.17863 0.57509 1.00000
  Ge1 Ge 0.39984 0.11495 0.79968 1.00000
  Ge2 Ge 0.60016 0.88505 0.20032 1.00000
Get direct link