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PrHo(ErS3)2

Alexandria ALEX

Alex-ID: agm004960412 · Space group: R3 (#146)

Basic Information

Formula
PrHo(ErS3)2
Alex-ID
agm004960412
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
258.33
ų
Cell a
6.9578
Å
Cell b
6.9580
Å
Cell c
7.3559
Å
α angle
61.77
°
β angle
61.77
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo(ErS3)2
Pr
1.00 · 10.0%
Ho
1.00 · 10.0%
Er
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-2.4424
eV/atom
Corrected total energy
-67.6771
eV
Raw total energy
-63.6963
eV

Electronic Structure

Indirect band gap
2.4984
eV
Direct band gap
2.6770
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Pr(HoS2)3 Pr(ErS2)3

Computed at

2022-08-03 01:07:20.281569

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: agm004960412).

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 agm004960412
data_agm004960412
_cell_length_a     6.95777
_cell_length_b     6.95800
_cell_length_c     7.35588
_cell_angle_alpha  61.76957
_cell_angle_beta   61.77228
_cell_angle_gamma  59.99496
_cell_volume       258.33134
_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
  Pr1 Pr 0.80808 0.80812 0.57564 1.00000
  Ho1 Ho 0.31577 0.31574 0.05270 1.00000
  Er1 Er 0.51766 0.51759 0.44718 1.00000
  Er2 Er 0.01322 0.01329 0.96029 1.00000
  S1 S 0.61613 0.22617 0.24538 1.00000
  S2 S 0.22614 0.91233 0.24536 1.00000
  S3 S 0.91239 0.61616 0.24540 1.00000
  S4 S 0.39048 0.72349 0.74773 1.00000
  S5 S 0.72349 0.13815 0.74779 1.00000
  S6 S 0.13824 0.39055 0.74775 1.00000
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