UTa3(TeSe3)2

Alexandria ALEX

Alex-ID: agm071544501 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

UTa3(TeSe3)2

Alex-ID

agm071544501

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,230.22

Å³

Cell a

10.7151

Cell b

10.7151

Cell c

10.7151

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

UTa3(TeSe3)2

4.00 · 8.3%

12.00 · 25.0%

8.00 · 16.7%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0740

eV/atom

Formation energy

-0.7093

eV/atom

Corrected total energy

-330.3397

Raw total energy

-330.3397

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

42.1701

Total magnetisation

6.8252

μB

Additional Information

Prototype ID

AB2C3D6_650_spg212

Decomposition

U2TeSe3 TaTe2 TaSe2

Computed at

2024-09-10 13:24:48.462659

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: agm071544501).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071544501
data_agm071544501
_cell_length_a     10.71506
_cell_length_b     10.71506
_cell_length_c     10.71506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1230.22262
_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 0.12500 0.12500 0.12500 1.00000
  U2 U 0.37500 0.87500 0.62500 1.00000
  U3 U 0.87500 0.62500 0.37500 1.00000
  U4 U 0.62500 0.37500 0.87500 1.00000
  Ta1 Ta 0.12500 0.60905 0.64095 1.00000
  Ta2 Ta 0.37500 0.39095 0.14095 1.00000
  Ta3 Ta 0.87500 0.10905 0.85905 1.00000
  Ta4 Ta 0.62500 0.89095 0.35905 1.00000
  Ta5 Ta 0.64095 0.12500 0.60905 1.00000
  Ta6 Ta 0.14095 0.37500 0.39095 1.00000
  Ta7 Ta 0.85905 0.87500 0.10905 1.00000
  Ta8 Ta 0.35905 0.62500 0.89095 1.00000
  Ta9 Ta 0.60905 0.64095 0.12500 1.00000
  Ta10 Ta 0.39095 0.14095 0.37500 1.00000
  Ta11 Ta 0.10905 0.85905 0.87500 1.00000
  Ta12 Ta 0.89095 0.35905 0.62500 1.00000
  Te1 Te 0.84915 0.84915 0.84915 1.00000
  Te2 Te 0.65085 0.15085 0.34915 1.00000
  Te3 Te 0.15085 0.34915 0.65085 1.00000
  Te4 Te 0.34915 0.65085 0.15085 1.00000
  Te5 Te 0.09915 0.59915 0.90085 1.00000
  Te6 Te 0.40085 0.40085 0.40085 1.00000
  Te7 Te 0.59915 0.90085 0.09915 1.00000
  Te8 Te 0.90085 0.09915 0.59915 1.00000
  Se1 Se 0.11567 0.85574 0.63044 1.00000
  Se2 Se 0.38433 0.14426 0.13044 1.00000
  Se3 Se 0.88433 0.35574 0.86956 1.00000
  Se4 Se 0.61567 0.64426 0.36956 1.00000
  Se5 Se 0.63044 0.11567 0.85574 1.00000
  Se6 Se 0.13044 0.38433 0.14426 1.00000
  Se7 Se 0.86956 0.88433 0.35574 1.00000
  Se8 Se 0.36956 0.61567 0.64426 1.00000
  Se9 Se 0.85574 0.63044 0.11567 1.00000
  Se10 Se 0.14426 0.13044 0.38433 1.00000
  Se11 Se 0.35574 0.86956 0.88433 1.00000
  Se12 Se 0.64426 0.36956 0.61567 1.00000
  Se13 Se 0.10574 0.86567 0.11956 1.00000
  Se14 Se 0.39426 0.13433 0.61956 1.00000
  Se15 Se 0.60574 0.63433 0.88044 1.00000
  Se16 Se 0.89426 0.36567 0.38044 1.00000
  Se17 Se 0.36567 0.38044 0.89426 1.00000
  Se18 Se 0.63433 0.88044 0.60574 1.00000
  Se19 Se 0.13433 0.61956 0.39426 1.00000
  Se20 Se 0.86567 0.11956 0.10574 1.00000
  Se21 Se 0.88044 0.60574 0.63433 1.00000
  Se22 Se 0.38044 0.89426 0.36567 1.00000
  Se23 Se 0.11956 0.10574 0.86567 1.00000
  Se24 Se 0.61956 0.39426 0.13433 1.00000

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