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AcHoS3

Alexandria ALEX

Alex-ID: agm003710153 · Space group: Pmmn (#59)

Basic Information

Formula
AcHoS3
Alex-ID
agm003710153
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
249.09
ų
Cell a
4.1380
Å
Cell b
6.7427
Å
Cell c
8.9275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHoS3
Ac
2.00 · 20.0%
Ho
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-2.5087
eV/atom
Corrected total energy
-67.2256
eV
Raw total energy
-63.2449
eV

Electronic Structure

Indirect band gap
0.9498
eV
Direct band gap
0.9604
eV
DOS at Fermi level
-0.0192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_246_spg59

Decomposition

AcHoS3

Computed at

2022-04-18 00:35:45.829565

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: agm003710153).

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 agm003710153
data_agm003710153
_cell_length_a     4.13797
_cell_length_b     6.74275
_cell_length_c     8.92745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99984
_cell_volume       249.08776
_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
  Ac1 Ac 0.75000 0.25000 0.14924 1.00000
  Ac2 Ac 0.25000 0.75000 0.85076 1.00000
  Ho1 Ho 0.75000 0.75000 0.40268 1.00000
  Ho2 Ho 0.25000 0.25000 0.59732 1.00000
  S1 S 0.75000 0.75000 0.08077 1.00000
  S2 S 0.25000 0.25000 0.91923 1.00000
  S3 S 0.75000 0.98677 0.65737 1.00000
  S4 S 0.75000 0.51323 0.65737 1.00000
  S5 S 0.25000 0.01323 0.34263 1.00000
  S6 S 0.25000 0.48677 0.34263 1.00000
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