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Ho5CuTe5

Alexandria ALEX

Alex-ID: agm003673323 · Space group: C2/m (#12)

Basic Information

Formula
Ho5CuTe5
Alex-ID
agm003673323
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.09
ų
Cell a
6.1001
Å
Cell b
7.4627
Å
Cell c
8.4981
Å
α angle
107.17
°
β angle
90.00
°
γ angle
114.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5CuTe5
Ho
5.00 · 45.5%
Cu
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-1.0886
eV/atom
Corrected total energy
-54.7356
eV
Raw total energy
-54.7356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
9.4622
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Ho2Cu2Te Ho6CuTe5 Ho5Te6

Computed at

2022-04-09 11:40:15.855769

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: agm003673323).

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 agm003673323
data_agm003673323
_cell_length_a     6.10012
_cell_length_b     7.46270
_cell_length_c     8.49814
_cell_angle_alpha  107.17195
_cell_angle_beta   90.00000
_cell_angle_gamma  114.12364
_cell_volume       334.09268
_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 0.84355 0.68710 0.15671 1.00000
  Ho2 Ho 0.84398 0.68795 0.68214 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Ho4 Ho 0.15602 0.31205 0.31786 1.00000
  Ho5 Ho 0.15645 0.31290 0.84329 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.67741 0.35482 0.33553 1.00000
  Te2 Te 0.66337 0.32674 0.82351 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33663 0.67326 0.17649 1.00000
  Te5 Te 0.32259 0.64518 0.66447 1.00000
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