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HoEr4S5

Alexandria ALEX

Alex-ID: agm063667006 · Space group: C2/m (#12)

Basic Information

Formula
HoEr4S5
Alex-ID
agm063667006
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.32
ų
Cell a
6.7129
Å
Cell b
6.7129
Å
Cell c
9.5026
Å
α angle
61.66
°
β angle
118.34
°
γ angle
146.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr4S5
Ho
1.00 · 10.0%
Er
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-2.2944
eV/atom
Corrected total energy
-66.4108
eV
Raw total energy
-63.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

HoEr4S5

Computed at

2025-01-01 09:32:06

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: agm063667006).

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 agm063667006
data_agm063667006
_cell_length_a     6.71294
_cell_length_b     6.71294
_cell_length_c     9.50262
_cell_angle_alpha  61.66117
_cell_angle_beta   118.33883
_cell_angle_gamma  146.68117
_cell_volume       204.31710
_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 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.40036 0.59964 0.10052 1.00000
  Er2 Er 0.79953 0.20047 0.70009 1.00000
  Er3 Er 0.20047 0.79953 0.29991 1.00000
  Er4 Er 0.59964 0.40036 0.89948 1.00000
  S1 S 0.79951 0.20049 0.19882 1.00000
  S2 S 0.20049 0.79951 0.80118 1.00000
  S3 S 0.60078 0.39922 0.39943 1.00000
  S4 S 0.00000 0.00000 0.00000 1.00000
  S5 S 0.39922 0.60078 0.60057 1.00000
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