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AcHo(ErS2)4

Alexandria ALEX

Alex-ID: agm004920751 · Space group: R3m (#160)

Basic Information

Formula
AcHo(ErS2)4
Alex-ID
agm004920751
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
377.20
ų
Cell a
8.1057
Å
Cell b
8.1057
Å
Cell c
8.1147
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHo(ErS2)4
Ac
1.00 · 7.1%
Ho
1.00 · 7.1%
Er
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1854
eV/atom
Formation energy
-2.2960
eV/atom
Corrected total energy
-92.1017
eV
Raw total energy
-86.7940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.5217
Total magnetisation
-0.0035
μB

Additional Information

Prototype ID

ABC4D8_94_spg160

Decomposition

Ho2(ErS2)3 Er3S4 AcErS3

Computed at

2023-03-26 23:04:37.343065

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: agm004920751).

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 agm004920751
data_agm004920751
_cell_length_a     8.10565
_cell_length_b     8.10565
_cell_length_c     8.11470
_cell_angle_alpha  60.03686
_cell_angle_beta   60.03686
_cell_angle_gamma  60.00000
_cell_volume       377.20315
_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 0.37474 0.37474 0.87578 1.00000
  Ho1 Ho 0.99776 0.99776 0.00671 1.00000
  Er1 Er 0.62516 0.62516 0.12451 1.00000
  Er2 Er 0.99779 0.50679 0.49763 1.00000
  Er3 Er 0.50679 0.99779 0.49763 1.00000
  Er4 Er 0.99779 0.99779 0.49763 1.00000
  S1 S 0.23475 0.79766 0.73283 1.00000
  S2 S 0.79766 0.23475 0.73283 1.00000
  S3 S 0.23475 0.23475 0.73283 1.00000
  S4 S 0.23383 0.23383 0.29852 1.00000
  S5 S 0.75543 0.23169 0.25745 1.00000
  S6 S 0.23169 0.75543 0.25745 1.00000
  S7 S 0.75543 0.75543 0.25745 1.00000
  S8 S 0.75643 0.75643 0.73072 1.00000
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