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UTa2(HgTe3)2

Alexandria ALEX

Alex-ID: agm004587732 · Space group: C2/m (#12)

Basic Information

Formula
UTa2(HgTe3)2
Alex-ID
agm004587732
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.73
ų
Cell a
6.6938
Å
Cell b
6.6938
Å
Cell c
9.9581
Å
α angle
96.58
°
β angle
96.58
°
γ angle
121.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTa2(HgTe3)2
U
1.00 · 9.1%
Ta
2.00 · 18.2%
Hg
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.2830
eV/atom
Corrected total energy
-57.6780
eV
Raw total energy
-57.6780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
5.7086
Total magnetisation
2.0305
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

TaTe2 UTe2 Hg

Computed at

2022-06-25 03:57:07.005200

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: agm004587732).

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 agm004587732
data_agm004587732
_cell_length_a     6.69384
_cell_length_b     6.69384
_cell_length_c     9.95806
_cell_angle_alpha  96.57622
_cell_angle_beta   96.57622
_cell_angle_gamma  121.76052
_cell_volume       368.72533
_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 0.00000 0.50000 1.00000
  Ta1 Ta 0.32287 0.67713 0.50000 1.00000
  Ta2 Ta 0.67713 0.32287 0.50000 1.00000
  Hg1 Hg 0.84375 0.15625 0.00000 1.00000
  Hg2 Hg 0.15625 0.84375 0.00000 1.00000
  Te1 Te 0.71176 0.71176 0.68575 1.00000
  Te2 Te 0.06727 0.41489 0.69395 1.00000
  Te3 Te 0.28824 0.28824 0.31425 1.00000
  Te4 Te 0.41489 0.06727 0.69395 1.00000
  Te5 Te 0.93273 0.58511 0.30605 1.00000
  Te6 Te 0.58511 0.93273 0.30605 1.00000
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