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UTaTc

Alexandria ALEX

Alex-ID: agm001849331 · Space group: I4mm (#107)

Basic Information

Formula
UTaTc
Alex-ID
agm001849331
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
56.72
ų
Cell a
2.6888
Å
Cell b
2.6888
Å
Cell c
8.0733
Å
α angle
99.59
°
β angle
99.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTaTc
U
1.00 · 33.3%
Tc
1.00 · 33.3%
Ta
1.00 · 33.3%

Energy & Stability

Energy above hull
1.1445
eV/atom
Formation energy
0.8134
eV/atom
Corrected total energy
-31.0667
eV
Raw total energy
-31.0667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.2476
Total magnetisation
0.5309
μB

Additional Information

Prototype ID

ABC_2738_spg107

Decomposition

U TaTc

Computed at

2021-08-09 06:57:18

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: agm001849331).

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 agm001849331
data_agm001849331
_cell_length_a     2.68876
_cell_length_b     2.68876
_cell_length_c     8.07331
_cell_angle_alpha  99.58565
_cell_angle_beta   99.58565
_cell_angle_gamma  90.00000
_cell_volume       56.72395
_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 0.77701 0.77701 0.55401 1.00000
  Tc1 Tc 0.11897 0.11897 0.23794 1.00000
  Ta1 Ta 0.95402 0.95402 0.90804 1.00000
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