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La2ScHgSe5

Alexandria ALEX

Alex-ID: agm005156969 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2ScHgSe5
Alex-ID
agm005156969
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
463.74
ų
Cell a
4.1258
Å
Cell b
9.1334
Å
Cell c
12.6330
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ScHgSe5
La
4.00 · 22.2%
Sc
2.00 · 11.1%
Hg
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-1.4929
eV/atom
Corrected total energy
-94.8729
eV
Raw total energy
-94.8729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

LaScSe3 La10Se19 Hg HgSe

Computed at

2023-01-19 13:54:01.818421

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: agm005156969).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005156969
data_agm005156969
_cell_length_a     4.12578
_cell_length_b     9.13338
_cell_length_c     12.63302
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.05362
_cell_volume       463.74027
_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 0.86392 0.72784 0.80777 1.00000
  La2 La 0.11975 0.23950 0.68890 1.00000
  La3 La 0.13608 0.27216 0.30777 1.00000
  La4 La 0.88025 0.76050 0.18890 1.00000
  Sc1 Sc 0.79899 0.59798 0.51135 1.00000
  Sc2 Sc 0.20101 0.40202 0.01135 1.00000
  Hg1 Hg 0.53779 0.07557 0.95484 1.00000
  Hg2 Hg 0.46221 0.92443 0.45484 1.00000
  Se1 Se 0.35322 0.70645 0.00269 1.00000
  Se2 Se 0.69358 0.38715 0.85862 1.00000
  Se3 Se 0.49358 0.98717 0.76240 1.00000
  Se4 Se 0.28835 0.57670 0.65952 1.00000
  Se5 Se 0.94734 0.89467 0.57789 1.00000
  Se6 Se 0.64678 0.29355 0.50269 1.00000
  Se7 Se 0.30642 0.61285 0.35862 1.00000
  Se8 Se 0.50642 0.01283 0.26240 1.00000
  Se9 Se 0.71165 0.42330 0.15952 1.00000
  Se10 Se 0.05266 0.10533 0.07789 1.00000
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