Navigation

HEAS Data Platform · Materials Science Database

SmHoTeO2

Alexandria ALEX

Alex-ID: agm005010211 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
SmHoTeO2
Alex-ID
agm005010211
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
211.84
ų
Cell a
4.1130
Å
Cell b
6.8708
Å
Cell c
7.8360
Å
α angle
106.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHoTeO2
Sm
2.00 · 20.0%
Ho
2.00 · 20.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-3.2288
eV/atom
Corrected total energy
-77.0079
eV
Raw total energy
-74.1987
eV

Electronic Structure

Indirect band gap
1.7908
eV
Direct band gap
2.3347
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

Ho2TeO2 Sm2TeO2

Computed at

2022-07-04 22:37:07.073519

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: agm005010211).

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 agm005010211
data_agm005010211
_cell_length_a     4.11297
_cell_length_b     6.87076
_cell_length_c     7.83597
_cell_angle_alpha  106.93541
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.83594
_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
  Sm1 Sm 0.25000 0.67527 0.92397 1.00000
  Sm2 Sm 0.75000 0.32473 0.07603 1.00000
  Ho1 Ho 0.25000 0.65760 0.41214 1.00000
  Ho2 Ho 0.75000 0.34240 0.58786 1.00000
  Te1 Te 0.25000 0.04852 0.75252 1.00000
  Te2 Te 0.75000 0.95148 0.24748 1.00000
  O1 O 0.75000 0.50873 0.38293 1.00000
  O2 O 0.25000 0.49127 0.61707 1.00000
  O3 O 0.75000 0.51752 0.87360 1.00000
  O4 O 0.25000 0.48248 0.12640 1.00000
Get direct link