LiAc(SeO4)2

Alexandria ALEX

Alex-ID: agm089028702 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiAc(SeO4)2

Alex-ID

agm089028702

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

376.74

Å³

Cell a

5.7282

Cell b

7.2687

Cell c

9.4522

α angle

82.74

β angle

74.94

γ angle

86.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiAc(SeO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.0073

eV/atom

Corrected total energy

-153.5125

Raw total energy

-142.2758

Electronic Structure

Indirect band gap

3.3797

Direct band gap

3.3797

DOS at Fermi level

0.0000

Total magnetisation

-0.1438

μB

Additional Information

Prototype ID

ABC2D8_2521_spg1

Decomposition

LiAc(SeO4)2

Computed at

2025-03-27 01:28:10

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: agm089028702).

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 agm089028702
data_agm089028702
_cell_length_a     5.72820
_cell_length_b     7.26866
_cell_length_c     9.45219
_cell_angle_alpha  82.74195
_cell_angle_beta   74.93894
_cell_angle_gamma  86.12088
_cell_volume       376.74149
_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
  Li1 Li 0.49588 0.60713 0.28548 1.00000
  Li2 Li 0.86691 0.21522 0.22539 1.00000
  Ac1 Ac 0.89632 0.06348 0.80414 1.00000
  Ac2 Ac 0.42657 0.57549 0.69219 1.00000
  Se1 Se 0.25212 0.89225 0.04274 1.00000
  Se2 Se 0.97179 0.46388 0.45074 1.00000
  Se3 Se 0.78705 0.49768 0.94719 1.00000
  Se4 Se 0.47267 0.06067 0.55374 1.00000
  O1 O 0.25493 0.72555 0.17662 1.00000
  O2 O 0.00636 0.03785 0.07502 1.00000
  O3 O 0.50309 0.01142 0.00321 1.00000
  O4 O 0.21970 0.81118 0.88718 1.00000
  O5 O 0.20814 0.56886 0.47540 1.00000
  O6 O 0.07076 0.32231 0.32466 1.00000
  O7 O 0.83136 0.35329 0.61864 1.00000
  O8 O 0.74047 0.61156 0.42529 1.00000
  O9 O 0.06054 0.40274 0.87284 1.00000
  O10 O 0.57095 0.14953 0.38205 1.00000
  O11 O 0.58853 0.36595 0.90634 1.00000
  O12 O 0.25183 0.90759 0.58046 1.00000
  O13 O 0.33670 0.22131 0.66704 1.00000
  O14 O 0.75310 0.70425 0.85148 1.00000
  O15 O 0.68621 0.94103 0.62468 1.00000
  O16 O 0.74806 0.48977 0.12747 1.00000

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