Navigation

HEAS Data Platform · Materials Science Database

HoTlZnTe3

Alexandria ALEX

Alex-ID: agm005035986 · Space group: P2_1/m (#11)

Basic Information

Formula
HoTlZnTe3
Alex-ID
agm005035986
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
408.63
ų
Cell a
4.3608
Å
Cell b
9.6003
Å
Cell c
10.2424
Å
α angle
107.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTlZnTe3
Ho
2.00 · 16.7%
Tl
2.00 · 16.7%
Zn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.8172
eV/atom
Corrected total energy
-45.1028
eV
Raw total energy
-45.1028
eV

Electronic Structure

Indirect band gap
1.1995
eV
Direct band gap
1.2042
eV
DOS at Fermi level
-0.0026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

HoTlTe2 ZnTe

Computed at

2022-07-07 20:36:00.203252

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: agm005035986).

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 agm005035986
data_agm005035986
_cell_length_a     4.36081
_cell_length_b     9.60028
_cell_length_c     10.24239
_cell_angle_alpha  107.64295
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.62879
_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 0.25000 0.67384 0.14090 1.00000
  Ho2 Ho 0.75000 0.32616 0.85910 1.00000
  Tl1 Tl 0.25000 0.20881 0.22487 1.00000
  Tl2 Tl 0.75000 0.79119 0.77513 1.00000
  Zn1 Zn 0.25000 0.08329 0.60430 1.00000
  Zn2 Zn 0.75000 0.91671 0.39570 1.00000
  Te1 Te 0.75000 0.89784 0.13086 1.00000
  Te2 Te 0.25000 0.10216 0.86914 1.00000
  Te3 Te 0.25000 0.78708 0.46878 1.00000
  Te4 Te 0.75000 0.21292 0.53122 1.00000
  Te5 Te 0.75000 0.46026 0.16963 1.00000
  Te6 Te 0.25000 0.53974 0.83037 1.00000
Get direct link