Navigation

HEAS Data Platform · Materials Science Database

HoTmTeO2

Alexandria ALEX

Alex-ID: agm020089933 · Space group: P2_1/m (#11)

Basic Information

Formula
HoTmTeO2
Alex-ID
agm020089933
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
200.00
ų
Cell a
4.0377
Å
Cell b
6.7252
Å
Cell c
7.6641
Å
α angle
73.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTmTeO2
Ho
2.00 · 20.0%
Tm
2.00 · 20.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-3.2753
eV/atom
Corrected total energy
-76.9691
eV
Raw total energy
-74.1599
eV

Electronic Structure

Indirect band gap
2.0079
eV
Direct band gap
2.4059
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

HoTmTeO2

Computed at

2024-09-22 15:52:32.400081

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: agm020089933).

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 agm020089933
data_agm020089933
_cell_length_a     4.03770
_cell_length_b     6.72516
_cell_length_c     7.66414
_cell_angle_alpha  73.94614
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.99740
_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 0.75000 0.66459 0.58958 1.00000
  Ho2 Ho 0.25000 0.33541 0.41042 1.00000
  Tm1 Tm 0.75000 0.66301 0.08019 1.00000
  Tm2 Tm 0.25000 0.33699 0.91981 1.00000
  Te1 Te 0.75000 0.04651 0.23666 1.00000
  Te2 Te 0.25000 0.95349 0.76334 1.00000
  O1 O 0.25000 0.50606 0.62323 1.00000
  O2 O 0.75000 0.49394 0.37677 1.00000
  O3 O 0.25000 0.52029 0.12087 1.00000
  O4 O 0.75000 0.47971 0.87913 1.00000
Get direct link