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ErHf(ScS3)2

Alexandria ALEX

Alex-ID: agm004959697 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
ErHf(ScS3)2
Alex-ID
agm004959697
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
220.53
ų
Cell a
6.5242
Å
Cell b
6.5242
Å
Cell c
7.0724
Å
α angle
62.50
°
β angle
62.50
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErHf(ScS3)2
Er
1.00 · 10.0%
Hf
1.00 · 10.0%
Sc
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-2.1970
eV/atom
Corrected total energy
-73.9145
eV
Raw total energy
-69.9338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2455
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Sc3S4 Hf4ScS8 Er2S3 HfS2

Computed at

2022-08-03 01:22:26.216288

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: agm004959697).

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 agm004959697
data_agm004959697
_cell_length_a     6.52419
_cell_length_b     6.52416
_cell_length_c     7.07236
_cell_angle_alpha  62.50075
_cell_angle_beta   62.49695
_cell_angle_gamma  59.98723
_cell_volume       220.52873
_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
  Er1 Er 0.81795 0.81807 0.54607 1.00000
  Hf1 Hf 0.32355 0.32326 0.02999 1.00000
  Sc1 Sc 0.51122 0.51105 0.46656 1.00000
  Sc2 Sc 0.00882 0.00917 0.97279 1.00000
  S1 S 0.59752 0.23409 0.24600 1.00000
  S2 S 0.23422 0.92217 0.24561 1.00000
  S3 S 0.92257 0.59754 0.24616 1.00000
  S4 S 0.39898 0.72703 0.75377 1.00000
  S5 S 0.72696 0.11992 0.75396 1.00000
  S6 S 0.11981 0.39929 0.75429 1.00000
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