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K3SmTm2O6

Alexandria ALEX

Alex-ID: agm026605697 · Space group: C2/m (#12)

Basic Information

Formula
K3SmTm2O6
Alex-ID
agm026605697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.80
ų
Cell a
8.2144
Å
Cell b
8.2144
Å
Cell c
7.4414
Å
α angle
71.84
°
β angle
108.16
°
γ angle
155.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SmTm2O6
K
3.00 · 25.0%
Sm
1.00 · 8.3%
Tm
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-3.1112
eV/atom
Corrected total energy
-84.0571
eV
Raw total energy
-79.8434
eV

Electronic Structure

Indirect band gap
3.8939
eV
Direct band gap
3.8939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KSmO2 KTmO2

Computed at

2025-02-06 06:03:15

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: agm026605697).

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 agm026605697
data_agm026605697
_cell_length_a     8.21437
_cell_length_b     8.21437
_cell_length_c     7.44137
_cell_angle_alpha  71.83717
_cell_angle_beta   108.16283
_cell_angle_gamma  155.57279
_cell_volume       196.79862
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  K2 K 0.16788 0.83212 0.83127 1.00000
  K3 K 0.83212 0.16788 0.16873 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.16834 0.83166 0.33681 1.00000
  Tm2 Tm 0.83166 0.16834 0.66319 1.00000
  O1 O 0.65630 0.34370 0.12728 1.00000
  O2 O 0.31754 0.68246 0.45450 1.00000
  O3 O 0.34370 0.65630 0.87272 1.00000
  O4 O 0.98215 0.01785 0.77612 1.00000
  O5 O 0.01785 0.98215 0.22388 1.00000
  O6 O 0.68246 0.31754 0.54550 1.00000
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