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U3TaGe5

Alexandria ALEX

Alex-ID: agm057232246 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
U3TaGe5
Alex-ID
agm057232246
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
358.80
ų
Cell a
8.5309
Å
Cell b
8.5309
Å
Cell c
5.6929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3TaGe5
U
6.00 · 33.3%
Ta
2.00 · 11.1%
Ge
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3491
eV/atom
Corrected total energy
-143.8922
eV
Raw total energy
-143.8921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5557
Total magnetisation
11.0231
μB

Additional Information

Prototype ID

AB3C5_642_spg2

Decomposition

U3TaGe5

Computed at

2024-09-13 16:20:07.342101

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: agm057232246).

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 agm057232246
data_agm057232246
_cell_length_a     8.53088
_cell_length_b     8.53088
_cell_length_c     5.69286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       358.79682
_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 0.00000 0.61141 0.25000 1.00000
  U2 U 0.38859 0.38859 0.25000 1.00000
  U3 U 0.61141 0.00000 0.25000 1.00000
  U4 U 0.00000 0.38859 0.75000 1.00000
  U5 U 0.61141 0.61141 0.75000 1.00000
  U6 U 0.38859 0.00000 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.33333 0.66667 0.00000 1.00000
  Ge2 Ge 0.66667 0.33333 0.50000 1.00000
  Ge3 Ge 0.66667 0.33333 0.00000 1.00000
  Ge4 Ge 0.33333 0.66667 0.50000 1.00000
  Ge5 Ge 0.00000 0.26804 0.25000 1.00000
  Ge6 Ge 0.73196 0.73196 0.25000 1.00000
  Ge7 Ge 0.26804 0.00000 0.25000 1.00000
  Ge8 Ge 0.00000 0.73196 0.75000 1.00000
  Ge9 Ge 0.26804 0.26804 0.75000 1.00000
  Ge10 Ge 0.73196 0.00000 0.75000 1.00000
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