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SmCrTeO6

Alexandria ALEX

Alex-ID: agm005229742 · Space group: P-31c (#163)

Basic Information

Formula
SmCrTeO6
Alex-ID
agm005229742
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
223.80
ų
Cell a
5.4964
Å
Cell b
5.4964
Å
Cell c
8.5539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCrTeO6
Sm
2.00 · 11.1%
Cr
2.00 · 11.1%
Te
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
-2.2169
eV/atom
Corrected total energy
-134.3795
eV
Raw total energy
-121.9260
eV

Electronic Structure

Indirect band gap
1.2360
eV
Direct band gap
1.2360
eV
DOS at Fermi level
-0.0020
Total magnetisation
5.9788
μB

Additional Information

Prototype ID

ABCD6_211_spg163

Decomposition

SmCrTeO6

Computed at

2023-05-07 18:33:32.618679

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: agm005229742).

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 agm005229742
data_agm005229742
_cell_length_a     5.49640
_cell_length_b     5.49640
_cell_length_c     8.55392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.79588
_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 0.33333 0.66667 0.75000 1.00000
  Sm2 Sm 0.66667 0.33333 0.25000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.66667 0.33333 0.75000 1.00000
  Te2 Te 0.33333 0.66667 0.25000 1.00000
  O1 O 0.94842 0.30440 0.87861 1.00000
  O2 O 0.05158 0.69560 0.12139 1.00000
  O3 O 0.35598 0.05158 0.87861 1.00000
  O4 O 0.35598 0.30440 0.62139 1.00000
  O5 O 0.64402 0.94842 0.12139 1.00000
  O6 O 0.64402 0.69560 0.37861 1.00000
  O7 O 0.69560 0.64402 0.87861 1.00000
  O8 O 0.69560 0.05158 0.62139 1.00000
  O9 O 0.30440 0.35598 0.12139 1.00000
  O10 O 0.30440 0.94842 0.37861 1.00000
  O11 O 0.94842 0.64402 0.62139 1.00000
  O12 O 0.05158 0.35598 0.37861 1.00000
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