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HEAS Data Platform · Materials Science Database

Er6NiS4

Alexandria ALEX

Alex-ID: agm030337108 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er6NiS4
Alex-ID
agm030337108
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
477.57
ų
Cell a
6.6224
Å
Cell b
6.6224
Å
Cell c
19.8803
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6NiS4
Er
12.00 · 54.5%
Ni
2.00 · 9.1%
S
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7660
eV/atom
Corrected total energy
-138.1933
eV
Raw total energy
-132.8856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
11.8889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_123_spg63

Decomposition

Er6NiS4

Computed at

2024-11-01 09:56:11.648855

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: agm030337108).

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 agm030337108
data_agm030337108
_cell_length_a     6.62238
_cell_length_b     6.62238
_cell_length_c     19.88026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.78683
_cell_volume       477.57062
_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 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.94093 0.05907 0.83323 1.00000
  Er4 Er 0.05907 0.94093 0.16677 1.00000
  Er5 Er 0.05907 0.94093 0.33323 1.00000
  Er6 Er 0.94093 0.05907 0.66677 1.00000
  Er7 Er 0.22585 0.77415 0.91160 1.00000
  Er8 Er 0.77415 0.22585 0.08840 1.00000
  Er9 Er 0.77415 0.22585 0.41160 1.00000
  Er10 Er 0.22585 0.77415 0.58840 1.00000
  Er11 Er 0.67759 0.32241 0.75000 1.00000
  Er12 Er 0.32241 0.67759 0.25000 1.00000
  Ni1 Ni 0.33425 0.66575 0.75000 1.00000
  Ni2 Ni 0.66575 0.33425 0.25000 1.00000
  S1 S 0.14019 0.85981 0.03866 1.00000
  S2 S 0.58464 0.41536 0.62441 1.00000
  S3 S 0.85981 0.14019 0.96134 1.00000
  S4 S 0.41536 0.58464 0.37559 1.00000
  S5 S 0.14019 0.85981 0.46134 1.00000
  S6 S 0.85981 0.14019 0.53866 1.00000
  S7 S 0.41536 0.58464 0.12441 1.00000
  S8 S 0.58464 0.41536 0.87559 1.00000
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