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Ho2TlCuTe4

Alexandria ALEX

Alex-ID: agm004778680 · Space group: Cmcm (#63)

Basic Information

Formula
Ho2TlCuTe4
Alex-ID
agm004778680
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
498.61
ų
Cell a
4.3450
Å
Cell b
7.7975
Å
Cell c
15.3238
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TlCuTe4
Ho
4.00 · 25.0%
Tl
2.00 · 12.5%
Cu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.9458
eV/atom
Corrected total energy
-71.6335
eV
Raw total energy
-71.6335
eV

Electronic Structure

Indirect band gap
0.7136
eV
Direct band gap
0.9137
eV
DOS at Fermi level
-0.0748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

HoTlTe2 Ho2Te3 Cu CuTe

Computed at

2022-07-14 08:43:01.384249

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: agm004778680).

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 agm004778680
data_agm004778680
_cell_length_a     4.34498
_cell_length_b     7.79752
_cell_length_c     15.32381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.17744
_cell_volume       498.61490
_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 0.36599 0.73197 0.56690 1.00000
  Ho2 Ho 0.63401 0.26803 0.06690 1.00000
  Ho3 Ho 0.63401 0.26803 0.43310 1.00000
  Ho4 Ho 0.36599 0.73197 0.93310 1.00000
  Tl1 Tl 0.11688 0.23377 0.75000 1.00000
  Tl2 Tl 0.88312 0.76623 0.25000 1.00000
  Cu1 Cu 0.84164 0.68329 0.75000 1.00000
  Cu2 Cu 0.15836 0.31671 0.25000 1.00000
  Te1 Te 0.26836 0.53671 0.11353 1.00000
  Te2 Te 0.73164 0.46329 0.61353 1.00000
  Te3 Te 0.73164 0.46329 0.88647 1.00000
  Te4 Te 0.26836 0.53671 0.38647 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
  Te6 Te 0.00000 0.00000 0.00000 1.00000
  Te7 Te 0.44130 0.88259 0.75000 1.00000
  Te8 Te 0.55870 0.11741 0.25000 1.00000
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