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Tb4UTe8

Alexandria ALEX

Alex-ID: agm097345136 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb4UTe8
Alex-ID
agm097345136
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
487.84
ų
Cell a
7.4281
Å
Cell b
8.7076
Å
Cell c
8.7086
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4UTe8
Tb
4.00 · 30.8%
U
1.00 · 7.7%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-1.1641
eV/atom
Corrected total energy
-70.0841
eV
Raw total energy
-70.0841
eV

Electronic Structure

Indirect band gap
0.0338
eV
Direct band gap
0.0338
eV
DOS at Fermi level
5.2018
Total magnetisation
1.9879
μB

Additional Information

Prototype ID

AB4C8_158_spg12

Decomposition

Tb2Te3 UTe2

Computed at

2025-06-19 17:48:37

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: agm097345136).

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 agm097345136
data_agm097345136
_cell_length_a     7.42813
_cell_length_b     8.70763
_cell_length_c     8.70857
_cell_angle_alpha  119.99469
_cell_angle_beta   90.00102
_cell_angle_gamma  90.00244
_cell_volume       487.84325
_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
  Tb1 Tb 0.00001 0.00043 0.00034 1.00000
  Tb2 Tb 0.00051 0.99988 0.49991 1.00000
  Tb3 Tb 0.99955 0.49994 0.99994 1.00000
  Tb4 Tb 1.00000 0.50001 0.50004 1.00000
  U1 U 0.49996 0.99977 0.99977 1.00000
  Te1 Te 0.74808 0.83609 0.67199 1.00000
  Te2 Te 0.74782 0.83607 0.16412 1.00000
  Te3 Te 0.77387 0.33287 0.66622 1.00000
  Te4 Te 0.74737 0.32822 0.16418 1.00000
  Te5 Te 0.25181 0.67205 0.83619 1.00000
  Te6 Te 0.22617 0.66627 0.33302 1.00000
  Te7 Te 0.25226 0.16423 0.83612 1.00000
  Te8 Te 0.25260 0.16417 0.32814 1.00000
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