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Lu2Sb2O7

Alexandria ALEX

Alex-ID: agm005279112 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
Lu2Sb2O7
Alex-ID
agm005279112
Elements
3
Sites
22
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
304.37
ų
Cell a
7.5444
Å
Cell b
7.5444
Å
Cell c
7.5444
Å
α angle
119.66
°
β angle
120.01
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2Sb2O7
Lu
4.00 · 18.2%
Sb
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-2.8118
eV/atom
Corrected total energy
-165.8478
eV
Raw total energy
-156.0157
eV

Electronic Structure

Indirect band gap
1.8151
eV
Direct band gap
1.8568
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1083_spg74

Decomposition

Lu3Sb5O12 LuSbO4 Lu3SbO7

Computed at

2023-05-09 07:53:44.676027

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: agm005279112).

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 agm005279112
data_agm005279112
_cell_length_a     7.54441
_cell_length_b     7.54441
_cell_length_c     7.54441
_cell_angle_alpha  119.66458
_cell_angle_beta   120.01485
_cell_angle_gamma  90.27811
_cell_volume       304.36896
_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
  Lu1 Lu 0.74250 0.00000 0.74250 1.00000
  Lu2 Lu 0.73191 0.55501 0.78693 1.00000
  Lu3 Lu 0.24250 0.50000 0.74250 1.00000
  Lu4 Lu 0.23191 0.44499 0.17690 1.00000
  Sb1 Sb 0.27712 0.00000 0.27712 1.00000
  Sb2 Sb 0.73053 0.99543 0.22596 1.00000
  Sb3 Sb 0.77712 0.50000 0.27712 1.00000
  Sb4 Sb 0.23053 0.00457 0.73510 1.00000
  O1 O 0.08380 0.08231 0.90656 1.00000
  O2 O 0.32425 0.32276 0.90656 1.00000
  O3 O 0.36991 0.36570 0.50098 1.00000
  O4 O 0.61869 0.04068 0.43241 1.00000
  O5 O 0.98166 0.93482 0.41648 1.00000
  O6 O 0.89173 0.31372 0.43241 1.00000
  O7 O 0.63527 0.63106 0.50098 1.00000
  O8 O 0.86991 0.36894 0.00421 1.00000
  O9 O 0.11869 0.68628 0.57801 1.00000
  O10 O 0.48166 0.06518 0.04684 1.00000
  O11 O 0.39173 0.95932 0.57801 1.00000
  O12 O 0.13527 0.63430 0.00421 1.00000
  O13 O 0.58380 0.67724 0.00149 1.00000
  O14 O 0.82425 0.91769 0.00149 1.00000
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