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Er4Ni4SeS3O4

Alexandria ALEX

Alex-ID: agm011005255 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Er4Ni4SeS3O4
Alex-ID
agm011005255
Elements
5
Sites
16
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
248.98
ų
Cell a
5.3844
Å
Cell b
5.3844
Å
Cell c
8.5880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Ni4SeS3O4
Er
4.00 · 25.0%
Ni
4.00 · 25.0%
Se
1.00 · 6.3%
S
3.00 · 18.8%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.5016
eV/atom
Formation energy
-1.9170
eV/atom
Corrected total energy
-107.7654
eV
Raw total energy
-94.3099
eV

Electronic Structure

Indirect band gap
0.4756
eV
Direct band gap
0.6429
eV
DOS at Fermi level
0.3117
Total magnetisation
4.0113
μB

Additional Information

Prototype ID

AB3C4D4E4_11_spg99

Decomposition

Er2SO2 Ni3Se2 Ni3S2 Ni

Computed at

2024-03-07 11:16:02.421276

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: agm011005255).

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 agm011005255
data_agm011005255
_cell_length_a     5.38437
_cell_length_b     5.38437
_cell_length_c     8.58800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.97855
_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 0.00000 0.87456 1.00000
  Er2 Er 0.00000 0.50000 0.87456 1.00000
  Er3 Er 0.00000 0.00000 0.13599 1.00000
  Er4 Er 0.50000 0.50000 0.13576 1.00000
  Ni1 Ni 0.24568 0.24568 0.48880 1.00000
  Ni2 Ni 0.75432 0.75432 0.48880 1.00000
  Ni3 Ni 0.24568 0.75432 0.48880 1.00000
  Ni4 Ni 0.75432 0.24568 0.48880 1.00000
  Se1 Se 0.50000 0.50000 0.68143 1.00000
  S1 S 0.50000 0.00000 0.31464 1.00000
  S2 S 0.00000 0.50000 0.31464 1.00000
  S3 S 0.00000 0.00000 0.67634 1.00000
  O1 O 0.24975 0.24975 0.00422 1.00000
  O2 O 0.75025 0.75025 0.00422 1.00000
  O3 O 0.24975 0.75025 0.00422 1.00000
  O4 O 0.75025 0.24975 0.00422 1.00000
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