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UGaTc

Alexandria ALEX

Alex-ID: agm017448040 · Space group: C2/m (#12)

Basic Information

Formula
UGaTc
Alex-ID
agm017448040
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.60
ų
Cell a
5.5661
Å
Cell b
5.5661
Å
Cell c
4.7461
Å
α angle
88.82
°
β angle
91.18
°
γ angle
130.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGaTc
U
2.00 · 33.3%
Ga
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.2659
eV/atom
Corrected total energy
-50.9625
eV
Raw total energy
-50.9625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
6.0562
Total magnetisation
1.2182
μB

Additional Information

Prototype ID

ABC_12768_spg2

Decomposition

UGa UGaTc2

Computed at

2025-01-18 00:29:07

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: agm017448040).

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 agm017448040
data_agm017448040
_cell_length_a     5.56615
_cell_length_b     5.56615
_cell_length_c     4.74606
_cell_angle_alpha  88.81914
_cell_angle_beta   91.18086
_cell_angle_gamma  130.00650
_cell_volume       112.60127
_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 0.10579 0.89421 0.32236 1.00000
  U2 U 0.89421 0.10579 0.67764 1.00000
  Ga1 Ga 0.41475 0.58525 0.22616 1.00000
  Ga2 Ga 0.58525 0.41475 0.77384 1.00000
  Tc1 Tc 0.80348 0.19652 0.13945 1.00000
  Tc2 Tc 0.19652 0.80348 0.86055 1.00000
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