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HoScSe2S

Alexandria ALEX

Alex-ID: agm018775823 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
HoScSe2S
Alex-ID
agm018775823
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
225.88
ų
Cell a
6.5772
Å
Cell b
6.5772
Å
Cell c
9.2823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoScSe2S
Ho
2.00 · 20.0%
Sc
2.00 · 20.0%
Se
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.9975
eV/atom
Corrected total energy
-64.0128
eV
Raw total energy
-62.6858
eV

Electronic Structure

Indirect band gap
0.2756
eV
Direct band gap
0.8320
eV
DOS at Fermi level
0.0586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

Sc2S3 Ho2Se3 Sc2Se3

Computed at

2025-02-03 08:01:00

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: agm018775823).

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 agm018775823
data_agm018775823
_cell_length_a     6.57719
_cell_length_b     6.57719
_cell_length_c     9.28235
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.76976
_cell_volume       225.87909
_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
  Ho1 Ho 0.23531 0.76469 0.25000 1.00000
  Ho2 Ho 0.76469 0.23531 0.75000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.85545 0.14455 0.06213 1.00000
  Se2 Se 0.14455 0.85545 0.93787 1.00000
  Se3 Se 0.14455 0.85545 0.56213 1.00000
  Se4 Se 0.85545 0.14455 0.43787 1.00000
  S1 S 0.58465 0.41535 0.25000 1.00000
  S2 S 0.41535 0.58465 0.75000 1.00000
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