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Sm2TeO2

Alexandria ALEX

Alex-ID: agm073765692 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2TeO2
Alex-ID
agm073765692
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.66
ų
Cell a
8.5806
Å
Cell b
8.5806
Å
Cell c
9.2614
Å
α angle
87.74
°
β angle
92.26
°
γ angle
152.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2TeO2
Sm
6.00 · 40.0%
Te
3.00 · 20.0%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-3.1528
eV/atom
Corrected total energy
-114.8076
eV
Raw total energy
-110.5938
eV

Electronic Structure

Indirect band gap
1.2758
eV
Direct band gap
1.7166
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5454_spg12

Decomposition

Sm2TeO2

Computed at

2025-01-21 12:53:48

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: agm073765692).

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 agm073765692
data_agm073765692
_cell_length_a     8.58064
_cell_length_b     8.58064
_cell_length_c     9.26144
_cell_angle_alpha  87.73999
_cell_angle_beta   92.26001
_cell_angle_gamma  152.77866
_cell_volume       311.66177
_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 0.26111 0.73889 0.33972 1.00000
  Sm2 Sm 0.42223 0.57777 0.67367 1.00000
  Sm3 Sm 0.15490 0.84510 0.98548 1.00000
  Sm4 Sm 0.73889 0.26111 0.66028 1.00000
  Sm5 Sm 0.57777 0.42223 0.32633 1.00000
  Sm6 Sm 0.84510 0.15490 0.01452 1.00000
  Te1 Te 0.91839 0.08161 0.36464 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.08161 0.91839 0.63536 1.00000
  O1 O 0.71235 0.28765 0.90974 1.00000
  O2 O 0.70845 0.29155 0.40520 1.00000
  O3 O 0.86953 0.13047 0.77012 1.00000
  O4 O 0.28765 0.71235 0.09026 1.00000
  O5 O 0.29155 0.70845 0.59480 1.00000
  O6 O 0.13047 0.86953 0.22988 1.00000
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