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ErNiSn2

Alexandria ALEX

Alex-ID: agm003638020 · Space group: Pmna (#53)

Basic Information

Formula
ErNiSn2
Alex-ID
agm003638020
Elements
3
Sites
16
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
359.11
ų
Cell a
6.9531
Å
Cell b
9.5564
Å
Cell c
5.4045
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNiSn2
Er
4.00 · 25.0%
Ni
4.00 · 25.0%
Sn
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
-0.3314
eV/atom
Corrected total energy
-78.7120
eV
Raw total energy
-78.7120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
7.2568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8247_spg53

Decomposition

ErNiSn2

Computed at

2022-04-14 19:03:17.599160

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: agm003638020).

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 agm003638020
data_agm003638020
_cell_length_a     6.95308
_cell_length_b     9.55642
_cell_length_c     5.40447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.10817
_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 0.80727 0.50000 1.00000
  Er2 Er 0.50000 0.69273 0.50000 1.00000
  Er3 Er 0.50000 0.30727 0.50000 1.00000
  Er4 Er 0.00000 0.19273 0.50000 1.00000
  Ni1 Ni 0.72406 0.00000 0.73504 1.00000
  Ni2 Ni 0.77594 0.50000 0.73504 1.00000
  Ni3 Ni 0.22406 0.50000 0.26496 1.00000
  Ni4 Ni 0.27594 0.00000 0.26496 1.00000
  Sn1 Sn 0.34748 0.00000 0.73088 1.00000
  Sn2 Sn 0.75000 0.25000 0.96684 1.00000
  Sn3 Sn 0.84748 0.50000 0.26912 1.00000
  Sn4 Sn 0.65252 0.00000 0.26912 1.00000
  Sn5 Sn 0.25000 0.25000 0.03316 1.00000
  Sn6 Sn 0.25000 0.75000 0.03316 1.00000
  Sn7 Sn 0.75000 0.75000 0.96684 1.00000
  Sn8 Sn 0.15252 0.50000 0.73088 1.00000
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