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Er2Si4Ni3

Alexandria ALEX

Alex-ID: agm003334243 · Space group: Cmce (#64)

Basic Information

Formula
Er2Si4Ni3
Alex-ID
agm003334243
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
266.38
ų
Cell a
5.3361
Å
Cell b
7.0449
Å
Cell c
7.5715
Å
α angle
90.00
°
β angle
110.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Si4Ni3
Er
4.00 · 22.2%
Si
8.00 · 44.4%
Ni
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.7304
eV/atom
Corrected total energy
-109.4869
eV
Raw total energy
-109.4869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
8.8665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

ErSi2Ni Er(SiNi)2

Computed at

2022-01-30 04:32:15.956977

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: agm003334243).

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 agm003334243
data_agm003334243
_cell_length_a     5.33615
_cell_length_b     7.04494
_cell_length_c     7.57150
_cell_angle_alpha  90.00000
_cell_angle_beta   110.63319
_cell_angle_gamma  90.00000
_cell_volume       266.37633
_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 0.10722 0.59776 0.21445 1.00000
  Er2 Er 0.89278 0.40224 0.78555 1.00000
  Er3 Er 0.39278 0.09776 0.78555 1.00000
  Er4 Er 0.60722 0.90224 0.21445 1.00000
  Si1 Si 0.68589 0.75000 0.87177 1.00000
  Si2 Si 0.81411 0.25000 0.12823 1.00000
  Si3 Si 0.31411 0.25000 0.12823 1.00000
  Si4 Si 0.18589 0.75000 0.87177 1.00000
  Si5 Si 0.18152 0.98346 0.36304 1.00000
  Si6 Si 0.81848 0.01654 0.63696 1.00000
  Si7 Si 0.31848 0.48346 0.63696 1.00000
  Si8 Si 0.68152 0.51654 0.36304 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.52107 0.75000 0.54214 1.00000
  Ni4 Ni 0.97893 0.25000 0.45786 1.00000
  Ni5 Ni 0.47893 0.25000 0.45786 1.00000
  Ni6 Ni 0.02107 0.75000 0.54214 1.00000
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