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LaNdSmSbO7

Alexandria ALEX

Alex-ID: agm011220108 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
LaNdSmSbO7
Alex-ID
agm011220108
Elements
5
Sites
22
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
331.78
ų
Cell a
7.7559
Å
Cell b
7.7559
Å
Cell c
7.7160
Å
α angle
60.18
°
β angle
119.82
°
γ angle
118.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdSmSbO7
La
2.00 · 9.1%
Nd
2.00 · 9.1%
Sm
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-3.3258
eV/atom
Corrected total energy
-179.6729
eV
Raw total energy
-169.8409
eV

Electronic Structure

Indirect band gap
2.5687
eV
Direct band gap
2.8718
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Nd3SbO7 La3SbO7 Sm3SbO7

Computed at

2025-03-06 14:13:12

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: agm011220108).

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 agm011220108
data_agm011220108
_cell_length_a     7.75587
_cell_length_b     7.75587
_cell_length_c     7.71604
_cell_angle_alpha  60.18157
_cell_angle_beta   119.81843
_cell_angle_gamma  118.89208
_cell_volume       331.78169
_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
  La1 La 0.05113 0.44856 0.51745 1.00000
  La2 La 0.55144 0.94887 0.51745 1.00000
  Nd1 Nd 0.04104 0.95896 0.01590 1.00000
  Nd2 Nd 0.04043 0.95957 0.49701 1.00000
  Sm1 Sm 0.54106 0.45894 0.49948 1.00000
  Sm2 Sm 0.54017 0.45983 0.01516 1.00000
  Sb1 Sb 0.55645 0.94477 0.02196 1.00000
  Sb2 Sb 0.05523 0.44355 0.02196 1.00000
  O1 O 0.66423 0.33577 0.38043 1.00000
  O2 O 0.43703 0.56297 0.65348 1.00000
  O3 O 0.85801 0.14199 0.07495 1.00000
  O4 O 0.16926 0.83074 0.38528 1.00000
  O5 O 0.17999 0.32572 0.34413 1.00000
  O6 O 0.67517 0.82090 0.94227 1.00000
  O7 O 0.17910 0.32483 0.94227 1.00000
  O8 O 0.67428 0.82001 0.34413 1.00000
  O9 O 0.34780 0.65220 0.06241 1.00000
  O10 O 0.93361 0.06639 0.64951 1.00000
  O11 O 0.92252 0.56741 0.70906 1.00000
  O12 O 0.43228 0.07725 0.07821 1.00000
  O13 O 0.92275 0.56772 0.07821 1.00000
  O14 O 0.43259 0.07748 0.70906 1.00000
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