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Ho3ZrAg3Te8

Alexandria ALEX

Alex-ID: agm004697451 · Space group: R-3m (#166)

Basic Information

Formula
Ho3ZrAg3Te8
Alex-ID
agm004697451
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
461.25
ų
Cell a
8.6341
Å
Cell b
8.6343
Å
Cell c
8.7182
Å
α angle
119.76
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ZrAg3Te8
Ho
3.00 · 20.0%
Zr
1.00 · 6.7%
Ag
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.8163
eV/atom
Corrected total energy
-68.2152
eV
Raw total energy
-68.2152
eV

Electronic Structure

Indirect band gap
0.2821
eV
Direct band gap
0.4743
eV
DOS at Fermi level
-0.0398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

HoAgTe2 ZrTe2

Computed at

2022-07-03 10:35:05.333017

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: agm004697451).

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 agm004697451
data_agm004697451
_cell_length_a     8.63410
_cell_length_b     8.63432
_cell_length_c     8.71821
_cell_angle_alpha  119.75879
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99914
_cell_volume       461.25089
_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 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.24794 0.49587 0.24437 1.00000
  Te2 Te 0.75206 0.50413 0.75563 1.00000
  Te3 Te 0.75815 0.51630 0.25716 1.00000
  Te4 Te 0.24185 0.48370 0.74284 1.00000
  Te5 Te 0.75816 0.99841 0.25712 1.00000
  Te6 Te 0.24184 0.00159 0.74288 1.00000
  Te7 Te 0.24024 0.99841 0.25712 1.00000
  Te8 Te 0.75976 0.00159 0.74288 1.00000
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