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Er2Zn3SiNi12

Alexandria ALEX

Alex-ID: agm004496136 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er2Zn3SiNi12
Alex-ID
agm004496136
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
260.19
ų
Cell a
9.0501
Å
Cell b
9.0501
Å
Cell c
9.0501
Å
α angle
38.68
°
β angle
38.68
°
γ angle
38.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Zn3SiNi12
Er
2.00 · 11.1%
Zn
3.00 · 16.7%
Si
1.00 · 5.6%
Ni
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3891
eV/atom
Formation energy
-0.0150
eV/atom
Corrected total energy
-88.0599
eV
Raw total energy
-88.0599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
12.0051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

ErZnNi4 ErSi2Ni9 ZnNi

Computed at

2022-06-21 19:25:33.809923

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: agm004496136).

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 agm004496136
data_agm004496136
_cell_length_a     9.05008
_cell_length_b     9.05008
_cell_length_c     9.05008
_cell_angle_alpha  38.67799
_cell_angle_beta   38.67799
_cell_angle_gamma  38.67799
_cell_volume       260.18865
_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 0.64974 0.64974 0.64974 1.00000
  Er2 Er 0.35026 0.35026 0.35026 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.42181 0.42181 0.81149 1.00000
  Ni2 Ni 0.91794 0.91794 0.35940 1.00000
  Ni3 Ni 0.35940 0.91794 0.91794 1.00000
  Ni4 Ni 0.81149 0.42181 0.42181 1.00000
  Ni5 Ni 0.91794 0.35940 0.91794 1.00000
  Ni6 Ni 0.42181 0.81149 0.42181 1.00000
  Ni7 Ni 0.57819 0.57819 0.18851 1.00000
  Ni8 Ni 0.08206 0.08206 0.64060 1.00000
  Ni9 Ni 0.64060 0.08206 0.08206 1.00000
  Ni10 Ni 0.18851 0.57819 0.57819 1.00000
  Ni11 Ni 0.08206 0.64060 0.08206 1.00000
  Ni12 Ni 0.57819 0.18851 0.57819 1.00000
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