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Er2(Si2Ni3)3

Alexandria ALEX

Alex-ID: agm005654196 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Er2(Si2Ni3)3
Alex-ID
agm005654196
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
244.19
ų
Cell a
5.1040
Å
Cell b
5.1040
Å
Cell c
10.8237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(Si2Ni3)3
Er
2.00 · 11.8%
Si
6.00 · 35.3%
Ni
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.5660
eV/atom
Corrected total energy
-103.3406
eV
Raw total energy
-103.3406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
10.9844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

ErSi3Ni5 Er(Si2Ni3)2 Er(SiNi)2

Computed at

2023-06-18 20:19:46.505815

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: agm005654196).

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 agm005654196
data_agm005654196
_cell_length_a     5.10401
_cell_length_b     5.10401
_cell_length_c     10.82372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       244.19077
_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 0.00000 0.00000 0.68494 1.00000
  Er2 Er 0.00000 0.00000 0.31506 1.00000
  Si1 Si 0.33333 0.66667 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.00000 1.00000
  Si3 Si 0.33333 0.66667 0.66528 1.00000
  Si4 Si 0.66667 0.33333 0.66528 1.00000
  Si5 Si 0.66667 0.33333 0.33472 1.00000
  Si6 Si 0.33333 0.66667 0.33472 1.00000
  Ni1 Ni 0.50000 0.00000 0.83236 1.00000
  Ni2 Ni 0.00000 0.50000 0.83236 1.00000
  Ni3 Ni 0.50000 0.50000 0.83236 1.00000
  Ni4 Ni 0.50000 0.00000 0.16764 1.00000
  Ni5 Ni 0.00000 0.50000 0.16764 1.00000
  Ni6 Ni 0.50000 0.50000 0.16764 1.00000
  Ni7 Ni 0.50000 0.00000 0.50000 1.00000
  Ni8 Ni 0.00000 0.50000 0.50000 1.00000
  Ni9 Ni 0.50000 0.50000 0.50000 1.00000
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