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Sm3LuO6

Alexandria ALEX

Alex-ID: agm079160058 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sm3LuO6
Alex-ID
agm079160058
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
318.33
ų
Cell a
6.8318
Å
Cell b
6.8318
Å
Cell c
6.8318
Å
α angle
91.89
°
β angle
91.89
°
γ angle
91.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3LuO6
Sm
6.00 · 30.0%
Lu
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.9325
eV/atom
Corrected total energy
-175.5325
eV
Raw total energy
-167.1050
eV

Electronic Structure

Indirect band gap
4.1263
eV
Direct band gap
4.1263
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Sm3LuO6

Computed at

2025-01-09 23:19:34

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: agm079160058).

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 agm079160058
data_agm079160058
_cell_length_a     6.83179
_cell_length_b     6.83179
_cell_length_c     6.83179
_cell_angle_alpha  91.89453
_cell_angle_beta   91.89453
_cell_angle_gamma  91.89453
_cell_volume       318.32718
_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 0.44196 0.74781 0.93518 1.00000
  Sm2 Sm 0.55804 0.25219 0.06482 1.00000
  Sm3 Sm 0.74781 0.93518 0.44196 1.00000
  Sm4 Sm 0.25219 0.06482 0.55804 1.00000
  Sm5 Sm 0.93518 0.44196 0.74781 1.00000
  Sm6 Sm 0.06482 0.55804 0.25219 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.50000 0.50000 0.50000 1.00000
  O1 O 0.80813 0.59548 0.46558 1.00000
  O2 O 0.19187 0.40452 0.53442 1.00000
  O3 O 0.59548 0.46558 0.80813 1.00000
  O4 O 0.40452 0.53442 0.19187 1.00000
  O5 O 0.46558 0.80813 0.59548 1.00000
  O6 O 0.53442 0.19187 0.40452 1.00000
  O7 O 0.30766 0.06718 0.91157 1.00000
  O8 O 0.69234 0.93282 0.08843 1.00000
  O9 O 0.06718 0.91157 0.30766 1.00000
  O10 O 0.93282 0.08843 0.69234 1.00000
  O11 O 0.91157 0.30766 0.06718 1.00000
  O12 O 0.08843 0.69234 0.93282 1.00000
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