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TbHoTeO2

Alexandria ALEX

Alex-ID: agm005010244 · Space group: P2_1/m (#11)

Basic Information

Formula
TbHoTeO2
Alex-ID
agm005010244
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
205.84
ų
Cell a
4.0740
Å
Cell b
6.8000
Å
Cell c
7.7518
Å
α angle
106.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHoTeO2
Tb
2.00 · 20.0%
Ho
2.00 · 20.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2604
eV/atom
Corrected total energy
-77.1422
eV
Raw total energy
-74.3330
eV

Electronic Structure

Indirect band gap
1.8907
eV
Direct band gap
2.3872
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

TbHoTeO2

Computed at

2022-07-04 22:30:32.379672

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: agm005010244).

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 agm005010244
data_agm005010244
_cell_length_a     4.07401
_cell_length_b     6.79997
_cell_length_c     7.75179
_cell_angle_alpha  106.55900
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.84253
_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
  Tb1 Tb 0.25000 0.66971 0.92231 1.00000
  Tb2 Tb 0.75000 0.33029 0.07769 1.00000
  Ho1 Ho 0.25000 0.66084 0.41125 1.00000
  Ho2 Ho 0.75000 0.33916 0.58875 1.00000
  Te1 Te 0.25000 0.04776 0.75767 1.00000
  Te2 Te 0.75000 0.95224 0.24233 1.00000
  O1 O 0.75000 0.50702 0.37976 1.00000
  O2 O 0.25000 0.49298 0.62024 1.00000
  O3 O 0.75000 0.51885 0.87648 1.00000
  O4 O 0.25000 0.48115 0.12352 1.00000
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