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Er3(NiSn2)2

Alexandria ALEX

Alex-ID: agm005604454 · Space group: C2/m (#12)

Basic Information

Formula
Er3(NiSn2)2
Alex-ID
agm005604454
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.62
ų
Cell a
4.3912
Å
Cell b
6.0353
Å
Cell c
8.4745
Å
α angle
103.40
°
β angle
90.00
°
γ angle
111.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(NiSn2)2
Er
3.00 · 33.3%
Ni
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.6093
eV/atom
Corrected total energy
-46.7515
eV
Raw total energy
-46.7515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_518_spg12

Decomposition

ErNiSn ErSn2

Computed at

2023-06-27 17:29:23.708543

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: agm005604454).

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 agm005604454
data_agm005604454
_cell_length_a     4.39118
_cell_length_b     6.03531
_cell_length_c     8.47448
_cell_angle_alpha  103.40275
_cell_angle_beta   89.99999
_cell_angle_gamma  111.33318
_cell_volume       202.62198
_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 0.62937 0.25874 0.68709 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.37063 0.74126 0.31291 1.00000
  Ni1 Ni 0.70648 0.41297 0.39747 1.00000
  Ni2 Ni 0.29352 0.58703 0.60253 1.00000
  Sn1 Sn 0.70198 0.40396 0.08780 1.00000
  Sn2 Sn 0.29802 0.59604 0.91220 1.00000
  Sn3 Sn 0.91546 0.83093 0.61690 1.00000
  Sn4 Sn 0.08454 0.16907 0.38310 1.00000
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