La2(SO7)3

Alexandria ALEX

Alex-ID: agm006222893 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula

La2(SO7)3

Alex-ID

agm006222893

Elements

Sites

Space group

P6_3/m (#176)

Crystal system

hexagonal

Volume

781.50

Å³

Cell a

10.5453

Cell b

10.5453

Cell c

8.1149

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La2(SO7)3

4.00 · 7.7%

6.00 · 11.5%

42.00 · 80.8%

Energy & Stability

Energy above hull

0.1357

eV/atom

Formation energy

-1.7966

eV/atom

Corrected total energy

-346.1424

Raw total energy

-312.6655

Electronic Structure

Indirect band gap

0.5101

Direct band gap

0.5242

DOS at Fermi level

-1.8274

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C21_1_spg176

Decomposition

La2SO6 La2(SO4)3 SO12

Computed at

2024-10-27 16:21:25

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: agm006222893).

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 agm006222893
data_agm006222893
_cell_length_a     10.54525
_cell_length_b     10.54525
_cell_length_c     8.11494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       781.50193
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.33333 0.66667 0.75000 1.00000
  La4 La 0.66667 0.33333 0.25000 1.00000
  S1 S 0.78013 0.73244 0.25000 1.00000
  S2 S 0.95232 0.21987 0.25000 1.00000
  S3 S 0.26756 0.04768 0.25000 1.00000
  S4 S 0.21987 0.26756 0.75000 1.00000
  S5 S 0.04768 0.78013 0.75000 1.00000
  S6 S 0.73244 0.95232 0.75000 1.00000
  O1 O 0.94530 0.82481 0.25000 1.00000
  O2 O 0.87951 0.05470 0.25000 1.00000
  O3 O 0.17519 0.12049 0.25000 1.00000
  O4 O 0.05470 0.17519 0.75000 1.00000
  O5 O 0.12049 0.94530 0.75000 1.00000
  O6 O 0.82481 0.87951 0.75000 1.00000
  O7 O 0.74006 0.57082 0.25000 1.00000
  O8 O 0.83076 0.25994 0.25000 1.00000
  O9 O 0.42918 0.16924 0.25000 1.00000
  O10 O 0.25994 0.42918 0.75000 1.00000
  O11 O 0.16924 0.74006 0.75000 1.00000
  O12 O 0.57082 0.83076 0.75000 1.00000
  O13 O 0.72671 0.76244 0.40337 1.00000
  O14 O 0.03573 0.27329 0.40337 1.00000
  O15 O 0.23756 0.96427 0.40337 1.00000
  O16 O 0.27329 0.23756 0.90337 1.00000
  O17 O 0.96427 0.72671 0.90337 1.00000
  O18 O 0.76244 0.03573 0.90337 1.00000
  O19 O 0.27329 0.23756 0.59663 1.00000
  O20 O 0.96427 0.72671 0.59663 1.00000
  O21 O 0.76244 0.03573 0.59663 1.00000
  O22 O 0.72671 0.76244 0.09663 1.00000
  O23 O 0.03573 0.27329 0.09663 1.00000
  O24 O 0.23756 0.96427 0.09663 1.00000
  O25 O 0.10772 0.61199 0.25000 1.00000
  O26 O 0.50426 0.89228 0.25000 1.00000
  O27 O 0.38801 0.49574 0.25000 1.00000
  O28 O 0.89228 0.38801 0.75000 1.00000
  O29 O 0.49574 0.10772 0.75000 1.00000
  O30 O 0.61199 0.50426 0.75000 1.00000
  O31 O 0.40629 0.56632 0.38552 1.00000
  O32 O 0.16003 0.59371 0.38552 1.00000
  O33 O 0.43368 0.83997 0.38552 1.00000
  O34 O 0.59371 0.43368 0.88552 1.00000
  O35 O 0.83997 0.40629 0.88552 1.00000
  O36 O 0.56632 0.16003 0.88552 1.00000
  O37 O 0.59371 0.43368 0.61448 1.00000
  O38 O 0.83997 0.40629 0.61448 1.00000
  O39 O 0.56632 0.16003 0.61448 1.00000
  O40 O 0.40629 0.56632 0.11448 1.00000
  O41 O 0.16003 0.59371 0.11448 1.00000
  O42 O 0.43368 0.83997 0.11448 1.00000

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