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Ho2Er3S4

Alexandria ALEX

Alex-ID: agm005693754 · Space group: P-3m1 (#164)

Basic Information

Formula
Ho2Er3S4
Alex-ID
agm005693754
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
199.76
ų
Cell a
3.8224
Å
Cell b
3.8224
Å
Cell c
15.7873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er3S4
Ho
2.00 · 22.2%
Er
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-2.0323
eV/atom
Corrected total energy
-57.6462
eV
Raw total energy
-54.9924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6551
Total magnetisation
0.0070
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ho4ErS5 HoEr4S5 Er

Computed at

2023-06-29 01:39:59.156035

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: agm005693754).

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 agm005693754
data_agm005693754
_cell_length_a     3.82243
_cell_length_b     3.82243
_cell_length_c     15.78733
_cell_angle_alpha  90.00352
_cell_angle_beta   89.99647
_cell_angle_gamma  120.00305
_cell_volume       199.75857
_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 0.66686 0.33314 0.79423 1.00000
  Ho2 Ho 0.33314 0.66686 0.20577 1.00000
  Er1 Er 0.66647 0.33352 0.41106 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.33353 0.66648 0.58894 1.00000
  S1 S 0.33343 0.66657 0.89835 1.00000
  S2 S 0.99978 0.00022 0.30679 1.00000
  S3 S 0.00022 0.99978 0.69321 1.00000
  S4 S 0.66657 0.33343 0.10165 1.00000
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