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Er2Si2Ni3

Alexandria ALEX

Alex-ID: agm003309544 · Space group: C2/m (#12)

Basic Information

Formula
Er2Si2Ni3
Alex-ID
agm003309544
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.24
ų
Cell a
3.7043
Å
Cell b
5.3917
Å
Cell c
6.6395
Å
α angle
114.98
°
β angle
90.00
°
γ angle
110.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Si2Ni3
Er
2.00 · 28.6%
Si
2.00 · 28.6%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.7266
eV/atom
Corrected total energy
-42.4099
eV
Raw total energy
-42.4099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0693
eV
DOS at Fermi level
4.6550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_235_spg12

Decomposition

ErSiNi ErSiNi2

Computed at

2022-02-04 15:10:33.316625

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: agm003309544).

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 agm003309544
data_agm003309544
_cell_length_a     3.70431
_cell_length_b     5.39166
_cell_length_c     6.63945
_cell_angle_alpha  114.97921
_cell_angle_beta   90.00000
_cell_angle_gamma  110.09159
_cell_volume       111.23584
_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 0.86616 0.73233 0.23918 1.00000
  Er2 Er 0.13384 0.26767 0.76082 1.00000
  Si1 Si 0.85584 0.71167 0.77987 1.00000
  Si2 Si 0.14416 0.28833 0.22013 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.63626 0.27253 0.42947 1.00000
  Ni3 Ni 0.36374 0.72747 0.57053 1.00000
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