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Ho2Te5O13

Alexandria ALEX

Alex-ID: agm003248043 · Space group: P-1 (#2)

Basic Information

Formula
Ho2Te5O13
Alex-ID
agm003248043
Elements
3
Sites
40
Space group
P-1 (#2)
Crystal system
triclinic
Volume
639.72
ų
Cell a
7.0106
Å
Cell b
8.7684
Å
Cell c
10.7803
Å
α angle
89.28
°
β angle
87.40
°
γ angle
75.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Te5O13
Ho
4.00 · 10.0%
Te
10.00 · 25.0%
O
26.00 · 65.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1997
eV/atom
Corrected total energy
-266.6308
eV
Raw total energy
-248.3712
eV

Electronic Structure

Indirect band gap
3.0035
eV
Direct band gap
3.0105
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C13_0_spg2

Decomposition

Ho2Te5O13

Computed at

2022-01-02 15:00:36.740733

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: agm003248043).

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 agm003248043
data_agm003248043
_cell_length_a     7.01062
_cell_length_b     8.76844
_cell_length_c     10.78026
_cell_angle_alpha  89.28491
_cell_angle_beta   87.39539
_cell_angle_gamma  75.09386
_cell_volume       639.72446
_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 0.00036 0.73784 0.23875 1.00000
  Ho2 Ho 0.99964 0.26216 0.76125 1.00000
  Ho3 Ho 0.55344 0.52802 0.17874 1.00000
  Ho4 Ho 0.44656 0.47198 0.82126 1.00000
  Te1 Te 0.29160 0.87465 0.97736 1.00000
  Te2 Te 0.70840 0.12535 0.02264 1.00000
  Te3 Te 0.15437 0.80359 0.64467 1.00000
  Te4 Te 0.84563 0.19641 0.35533 1.00000
  Te5 Te 0.72881 0.60520 0.51097 1.00000
  Te6 Te 0.27119 0.39480 0.48903 1.00000
  Te7 Te 0.87739 0.64868 0.89333 1.00000
  Te8 Te 0.12261 0.35132 0.10667 1.00000
  Te9 Te 0.55786 0.10033 0.69927 1.00000
  Te10 Te 0.44214 0.89967 0.30073 1.00000
  O1 O 0.93324 0.98331 0.30637 1.00000
  O2 O 0.06676 0.01669 0.69363 1.00000
  O3 O 0.32872 0.73945 0.77635 1.00000
  O4 O 0.67128 0.26055 0.22365 1.00000
  O5 O 0.94013 0.18299 0.96087 1.00000
  O6 O 0.05987 0.81701 0.03913 1.00000
  O7 O 0.87590 0.51024 0.10497 1.00000
  O8 O 0.12410 0.48976 0.89503 1.00000
  O9 O 0.54184 0.80519 0.47856 1.00000
  O10 O 0.45816 0.19481 0.52144 1.00000
  O11 O 0.95753 0.64896 0.43259 1.00000
  O12 O 0.04247 0.35104 0.56741 1.00000
  O13 O 0.64845 0.01916 0.87504 1.00000
  O14 O 0.35155 0.98084 0.12496 1.00000
  O15 O 0.32594 0.22963 0.77718 1.00000
  O16 O 0.67406 0.77037 0.22282 1.00000
  O17 O 0.53251 0.33067 0.00006 1.00000
  O18 O 0.46749 0.66933 0.99994 1.00000
  O19 O 0.23604 0.49620 0.18672 1.00000
  O20 O 0.76396 0.50380 0.81328 1.00000
  O21 O 0.31481 0.73503 0.28560 1.00000
  O22 O 0.68519 0.26497 0.71440 1.00000
  O23 O 0.66315 0.48529 0.38082 1.00000
  O24 O 0.33685 0.51471 0.61918 1.00000
  O25 O 0.06752 0.26530 0.27516 1.00000
  O26 O 0.93248 0.73470 0.72484 1.00000
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