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Ho4ErS12

Alexandria ALEX

Alex-ID: agm099607142 · Space group: P1 (#1)

Basic Information

Formula
Ho4ErS12
Alex-ID
agm099607142
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
396.12
ų
Cell a
5.2713
Å
Cell b
9.0978
Å
Cell c
8.4869
Å
α angle
87.48
°
β angle
89.03
°
γ angle
76.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4ErS12
Ho
4.00 · 23.5%
Er
1.00 · 5.9%
S
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-1.7997
eV/atom
Corrected total energy
-103.0005
eV
Raw total energy
-95.0390
eV

Electronic Structure

Indirect band gap
0.2463
eV
Direct band gap
0.3259
eV
DOS at Fermi level
1.1503
Total magnetisation
1.0318
μB

Additional Information

Prototype ID

AB4C12_1974_spg1

Decomposition

Ho10S19 ErS18 Er2S3

Computed at

2025-04-21 10:40:11

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: agm099607142).

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 agm099607142
data_agm099607142
_cell_length_a     5.27134
_cell_length_b     9.09782
_cell_length_c     8.48695
_cell_angle_alpha  87.48128
_cell_angle_beta   89.02670
_cell_angle_gamma  76.95350
_cell_volume       396.11518
_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 0.10328 0.21139 0.81121 1.00000
  Ho2 Ho 0.90979 0.58999 0.07968 1.00000
  Ho3 Ho 0.78200 0.77124 0.50460 1.00000
  Ho4 Ho 0.49444 0.46186 0.65674 1.00000
  Er1 Er 0.58015 0.27971 0.21714 1.00000
  S1 S 0.59600 0.22453 0.88656 1.00000
  S2 S 0.45171 0.77486 0.02420 1.00000
  S3 S 0.27275 0.26042 0.49812 1.00000
  S4 S 0.29618 0.78398 0.61468 1.00000
  S5 S 0.59337 0.97795 0.27753 1.00000
  S6 S 0.62843 0.55054 0.35644 1.00000
  S7 S 0.45738 0.93530 0.73264 1.00000
  S8 S 0.43377 0.55490 0.98008 1.00000
  S9 S 0.07118 0.28822 0.12061 1.00000
  S10 S 0.96883 0.85073 0.22497 1.00000
  S11 S 0.90490 0.20770 0.51838 1.00000
  S12 S 0.95582 0.52669 0.74643 1.00000
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