Ca8(LaS4)3

Alexandria ALEX

Alex-ID: agm008106955 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula

Ca8(LaS4)3

Alex-ID

agm008106955

Elements

Sites

Space group

P-4m2 (#115)

Crystal system

tetragonal

Volume

575.54

Å³

Cell a

5.7593

Cell b

5.7593

Cell c

17.3515

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca8(LaS4)3

8.00 · 34.8%

3.00 · 13.0%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.0515

eV/atom

Formation energy

-2.4605

eV/atom

Corrected total energy

-136.9189

Raw total energy

-128.9574

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.2282

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B8C12_0_spg115

Decomposition

LaS La2S3 CaS

Computed at

2024-05-15 17:53:02.906383

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: agm008106955).

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 agm008106955
data_agm008106955
_cell_length_a     5.75930
_cell_length_b     5.75930
_cell_length_c     17.35153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       575.54180
_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
  Ca1 Ca 0.00000 0.00000 0.33671 1.00000
  Ca2 Ca 0.00000 0.50000 0.50103 1.00000
  Ca3 Ca 0.00000 0.00000 0.66329 1.00000
  Ca4 Ca 0.00000 0.50000 0.83499 1.00000
  Ca5 Ca 0.50000 0.00000 0.16501 1.00000
  Ca6 Ca 0.50000 0.50000 0.33666 1.00000
  Ca7 Ca 0.50000 0.00000 0.49897 1.00000
  Ca8 Ca 0.50000 0.50000 0.66334 1.00000
  La1 La 0.00000 0.50000 0.16168 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.50000 0.00000 0.83832 1.00000
  S1 S 0.50000 0.50000 0.16996 1.00000
  S2 S 0.50000 0.00000 0.33449 1.00000
  S3 S 0.00000 0.00000 0.17673 1.00000
  S4 S 0.50000 0.50000 0.50000 1.00000
  S5 S 0.50000 0.00000 0.66498 1.00000
  S6 S 0.00000 0.50000 0.33502 1.00000
  S7 S 0.00000 0.00000 0.50000 1.00000
  S8 S 0.50000 0.50000 0.83004 1.00000
  S9 S 0.50000 0.00000 0.00174 1.00000
  S10 S 0.00000 0.50000 0.66551 1.00000
  S11 S 0.00000 0.00000 0.82327 1.00000
  S12 S 0.00000 0.50000 0.99826 1.00000

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