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Ho4Er4S4O7

Alexandria ALEX

Alex-ID: agm018020180 · Space group: Cm (#8)

Basic Information

Formula
Ho4Er4S4O7
Alex-ID
agm018020180
Elements
4
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
324.11
ų
Cell a
7.5549
Å
Cell b
7.5549
Å
Cell c
9.2642
Å
α angle
52.29
°
β angle
127.71
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Er4S4O7
Ho
4.00 · 21.1%
Er
4.00 · 21.1%
S
4.00 · 21.1%
O
7.00 · 36.8%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-3.4603
eV/atom
Corrected total energy
-153.5287
eV
Raw total energy
-145.9588
eV

Electronic Structure

Indirect band gap
0.9563
eV
Direct band gap
1.0603
eV
DOS at Fermi level
-0.0910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C4D7_0_spg8

Decomposition

Ho6S5 Ho2SO2 Er2SO2 Ho

Computed at

2024-12-06 00:22:21

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: agm018020180).

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 agm018020180
data_agm018020180
_cell_length_a     7.55487
_cell_length_b     7.55487
_cell_length_c     9.26423
_cell_angle_alpha  52.28553
_cell_angle_beta   127.71447
_cell_angle_gamma  120.02254
_cell_volume       324.10563
_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 0.18710 0.81290 0.20757 1.00000
  Ho2 Ho 0.69064 0.30936 0.20788 1.00000
  Ho3 Ho 0.18113 0.30920 0.20847 1.00000
  Ho4 Ho 0.69080 0.81887 0.20847 1.00000
  Er1 Er 0.80434 0.69705 0.77401 1.00000
  Er2 Er 0.30295 0.19566 0.77401 1.00000
  Er3 Er 0.29894 0.70106 0.76455 1.00000
  Er4 Er 0.80415 0.19585 0.77433 1.00000
  S1 S 0.99092 0.50275 0.48884 1.00000
  S2 S 0.49725 0.00908 0.48884 1.00000
  S3 S 0.49756 0.50244 0.49241 1.00000
  S4 S 0.99645 0.00355 0.49407 1.00000
  O1 O 0.01270 0.98730 0.85933 1.00000
  O2 O 0.51256 0.48744 0.86392 1.00000
  O3 O 0.51317 0.97875 0.86440 1.00000
  O4 O 0.02125 0.48683 0.86440 1.00000
  O5 O 0.97676 0.52526 0.11818 1.00000
  O6 O 0.47474 0.02324 0.11818 1.00000
  O7 O 0.97660 0.02340 0.11902 1.00000
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