La6Sb4(SeO4)3

Alexandria ALEX

Alex-ID: agm017012825 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula

La6Sb4(SeO4)3

Alex-ID

agm017012825

Elements

Sites

Space group

Fd-3m (#227)

Crystal system

cubic

Volume

938.24

Å³

Cell a

10.9893

Cell b

10.9893

Cell c

10.9893

α angle

120.01

β angle

120.01

γ angle

89.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La6Sb4(SeO4)3

12.00 · 24.0%

8.00 · 16.0%

6.00 · 12.0%

24.00 · 48.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.8319

eV/atom

Corrected total energy

-373.6434

Raw total energy

-356.7885

Electronic Structure

Indirect band gap

1.1511

Direct band gap

1.1511

DOS at Fermi level

-0.0021

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6D12_0_spg122

Decomposition

La6Sb4(SeO4)3

Computed at

2024-12-31 18:13:43

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: agm017012825).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017012825
data_agm017012825
_cell_length_a     10.98934
_cell_length_b     10.98934
_cell_length_c     10.98934
_cell_angle_alpha  120.01336
_cell_angle_beta   120.01336
_cell_angle_gamma  89.97685
_cell_volume       938.23634
_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 0.80095 0.80088 0.60178 1.00000
  La2 La 0.19912 0.80090 0.00008 1.00000
  La3 La 0.55088 0.05095 0.10178 1.00000
  La4 La 0.94905 0.05082 0.49992 1.00000
  La5 La 0.80082 0.19905 0.99992 1.00000
  La6 La 0.19910 0.19918 0.39822 1.00000
  La7 La 0.55090 0.44912 0.50008 1.00000
  La8 La 0.94918 0.44910 0.89822 1.00000
  La9 La 0.55089 0.05089 0.50000 1.00000
  La10 La 0.80089 0.80089 0.00000 1.00000
  La11 La 0.19911 0.19911 0.00000 1.00000
  La12 La 0.94911 0.44911 0.50000 1.00000
  Sb1 Sb 0.58864 0.76598 0.17727 1.00000
  Sb2 Sb 0.51598 0.83864 0.67727 1.00000
  Sb3 Sb 0.16136 0.83871 0.32273 1.00000
  Sb4 Sb 0.58871 0.41136 0.82273 1.00000
  Sb5 Sb 0.16129 0.48402 0.32265 1.00000
  Sb6 Sb 0.23402 0.41129 0.82265 1.00000
  Sb7 Sb 0.58864 0.41136 0.17735 1.00000
  Sb8 Sb 0.16136 0.83864 0.67735 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.87500 0.62553 0.25053 1.00000
  Se4 Se 0.37553 0.12500 0.75053 1.00000
  Se5 Se 0.37500 0.62447 0.74947 1.00000
  Se6 Se 0.37447 0.62500 0.24947 1.00000
  O1 O 0.65605 0.96987 0.68600 1.00000
  O2 O 0.28387 0.97005 0.31400 1.00000
  O3 O 0.71987 0.90605 0.18600 1.00000
  O4 O 0.72005 0.53387 0.81400 1.00000
  O5 O 0.09395 0.27995 0.81383 1.00000
  O6 O 0.46613 0.28013 0.18617 1.00000
  O7 O 0.02995 0.34395 0.31383 1.00000
  O8 O 0.03013 0.71613 0.68617 1.00000
  O9 O 0.71993 0.90608 0.43996 1.00000
  O10 O 0.46606 0.90610 0.18605 1.00000
  O11 O 0.65608 0.96993 0.93996 1.00000
  O12 O 0.03001 0.97005 0.31395 1.00000
  O13 O 0.72005 0.28001 0.81395 1.00000
  O14 O 0.46613 0.27997 0.56004 1.00000
  O15 O 0.65610 0.71606 0.68605 1.00000
  O16 O 0.02997 0.71613 0.06004 1.00000
  O17 O 0.02995 0.34390 0.05996 1.00000
  O18 O 0.28387 0.34392 0.31385 1.00000
  O19 O 0.09390 0.27995 0.55996 1.00000
  O20 O 0.72003 0.28007 0.18615 1.00000
  O21 O 0.03007 0.97003 0.68615 1.00000
  O22 O 0.28394 0.96999 0.94004 1.00000
  O23 O 0.09392 0.53387 0.81385 1.00000
  O24 O 0.71999 0.53394 0.44004 1.00000

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