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Er5Ni2Sn5

Alexandria ALEX

Alex-ID: agm005665960 · Space group: C2/m (#12)

Basic Information

Formula
Er5Ni2Sn5
Alex-ID
agm005665960
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.95
ų
Cell a
4.4816
Å
Cell b
8.2581
Å
Cell c
8.3067
Å
α angle
93.45
°
β angle
74.35
°
γ angle
74.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Ni2Sn5
Er
5.00 · 41.7%
Ni
2.00 · 16.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.6330
eV/atom
Corrected total energy
-61.9920
eV
Raw total energy
-61.9920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

ErNiSn Er11Sn10 ErSn2

Computed at

2023-06-19 05:43:27.204999

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: agm005665960).

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 agm005665960
data_agm005665960
_cell_length_a     4.48155
_cell_length_b     8.25806
_cell_length_c     8.30666
_cell_angle_alpha  93.45489
_cell_angle_beta   74.35023
_cell_angle_gamma  74.25574
_cell_volume       281.94828
_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 0.50000 0.50000 1.00000
  Er2 Er 0.70066 0.67181 0.92687 1.00000
  Er3 Er 0.35171 0.97217 0.32441 1.00000
  Er4 Er 0.64829 0.02783 0.67559 1.00000
  Er5 Er 0.29934 0.32819 0.07313 1.00000
  Ni1 Ni 0.41326 0.44078 0.73269 1.00000
  Ni2 Ni 0.58674 0.55922 0.26731 1.00000
  Sn1 Sn 0.69732 0.24957 0.35579 1.00000
  Sn2 Sn 0.96302 0.28843 0.78553 1.00000
  Sn3 Sn 0.03698 0.71157 0.21447 1.00000
  Sn4 Sn 0.30268 0.75043 0.64421 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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