Navigation

HEAS Data Platform · Materials Science Database

Ho2U(TlTe3)2

Alexandria ALEX

Alex-ID: agm004587776 · Space group: C2/m (#12)

Basic Information

Formula
Ho2U(TlTe3)2
Alex-ID
agm004587776
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.40
ų
Cell a
7.6044
Å
Cell b
7.6044
Å
Cell c
8.6510
Å
α angle
98.50
°
β angle
98.50
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2U(TlTe3)2
Ho
2.00 · 18.2%
U
1.00 · 9.1%
Tl
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.9221
eV/atom
Corrected total energy
-54.1712
eV
Raw total energy
-54.1712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
6.4096
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

HoTlTe2 UTe2

Computed at

2022-06-25 03:37:43.899927

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: agm004587776).

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 agm004587776
data_agm004587776
_cell_length_a     7.60436
_cell_length_b     7.60436
_cell_length_c     8.65103
_cell_angle_alpha  98.50482
_cell_angle_beta   98.50482
_cell_angle_gamma  120.09435
_cell_volume       413.39947
_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
  Ho1 Ho 0.33208 0.66792 0.50000 1.00000
  Ho2 Ho 0.66792 0.33208 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.83366 0.16634 0.00000 1.00000
  Tl2 Tl 0.16634 0.83366 0.00000 1.00000
  Te1 Te 0.73815 0.73815 0.71172 1.00000
  Te2 Te 0.07295 0.40298 0.71240 1.00000
  Te3 Te 0.26185 0.26185 0.28828 1.00000
  Te4 Te 0.40298 0.07295 0.71240 1.00000
  Te5 Te 0.92705 0.59702 0.28760 1.00000
  Te6 Te 0.59702 0.92705 0.28760 1.00000
Get direct link