LaSb(SeI)2

Alexandria ALEX

Alex-ID: agm010349548 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

LaSb(SeI)2

Alex-ID

agm010349548

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,700.27

Å³

Cell a

9.2209

Cell b

10.1240

Cell c

18.7733

α angle

90.00

β angle

104.03

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LaSb(SeI)2

8.00 · 16.7%

16.00 · 33.3%

Energy & Stability

Energy above hull

0.0085

eV/atom

Formation energy

-1.0668

eV/atom

Corrected total energy

-204.2554

Raw total energy

-204.2554

Electronic Structure

Indirect band gap

1.6591

Direct band gap

1.7052

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D2_62_spg14

Decomposition

LaSeI Sb2Se3 LaI3

Computed at

2025-01-08 17:53:01.626310

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: agm010349548).

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 agm010349548
data_agm010349548
_cell_length_a     9.22090
_cell_length_b     10.12400
_cell_length_c     18.77332
_cell_angle_alpha  90.00000
_cell_angle_beta   104.02850
_cell_angle_gamma  90.00000
_cell_volume       1700.26565
_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 0.62417 0.10672 0.24132 1.00000
  La2 La 0.37583 0.60672 0.25868 1.00000
  La3 La 0.37583 0.89328 0.75868 1.00000
  La4 La 0.62417 0.39328 0.74132 1.00000
  La5 La 0.10956 0.11165 0.23575 1.00000
  La6 La 0.89044 0.61165 0.26425 1.00000
  La7 La 0.89044 0.88835 0.76425 1.00000
  La8 La 0.10956 0.38835 0.73575 1.00000
  Sb1 Sb 0.76862 0.96455 0.04618 1.00000
  Sb2 Sb 0.23138 0.46455 0.45382 1.00000
  Sb3 Sb 0.23138 0.03545 0.95382 1.00000
  Sb4 Sb 0.76862 0.53545 0.54618 1.00000
  Sb5 Sb 0.22017 0.83134 0.43400 1.00000
  Sb6 Sb 0.77983 0.33134 0.06600 1.00000
  Sb7 Sb 0.77983 0.16866 0.56600 1.00000
  Sb8 Sb 0.22017 0.66866 0.93400 1.00000
  Se1 Se 0.15407 0.81279 0.29289 1.00000
  Se2 Se 0.84593 0.31279 0.20711 1.00000
  Se3 Se 0.84593 0.18721 0.70711 1.00000
  Se4 Se 0.15407 0.68721 0.79289 1.00000
  Se5 Se 0.43039 0.64634 0.43990 1.00000
  Se6 Se 0.56961 0.14634 0.06010 1.00000
  Se7 Se 0.56961 0.35366 0.56010 1.00000
  Se8 Se 0.43039 0.85366 0.93990 1.00000
  Se9 Se 0.01657 0.64633 0.44195 1.00000
  Se10 Se 0.98343 0.14633 0.05805 1.00000
  Se11 Se 0.98343 0.35367 0.55805 1.00000
  Se12 Se 0.01657 0.85367 0.94195 1.00000
  Se13 Se 0.83583 0.91961 0.18688 1.00000
  Se14 Se 0.16417 0.41961 0.31312 1.00000
  Se15 Se 0.16417 0.08039 0.81312 1.00000
  Se16 Se 0.83583 0.58039 0.68688 1.00000
  I1 I 0.42000 0.10187 0.36828 1.00000
  I2 I 0.58000 0.60187 0.13172 1.00000
  I3 I 0.58000 0.89813 0.63172 1.00000
  I4 I 0.42000 0.39813 0.86828 1.00000
  I5 I 0.66511 0.42245 0.34615 1.00000
  I6 I 0.33489 0.92245 0.15385 1.00000
  I7 I 0.33489 0.57755 0.65385 1.00000
  I8 I 0.66511 0.07755 0.84615 1.00000
  I9 I 0.94968 0.10003 0.37529 1.00000
  I10 I 0.05032 0.60003 0.12471 1.00000
  I11 I 0.05032 0.89997 0.62471 1.00000
  I12 I 0.94968 0.39997 0.87529 1.00000
  I13 I 0.34062 0.30609 0.17002 1.00000
  I14 I 0.65938 0.80609 0.32998 1.00000
  I15 I 0.65938 0.69391 0.82998 1.00000
  I16 I 0.34062 0.19391 0.67002 1.00000

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