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HEAS Data Platform · Materials Science Database

ErNiSn6

Alexandria ALEX

Alex-ID: agm003773166 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ErNiSn6
Alex-ID
agm003773166
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.74
ų
Cell a
5.8787
Å
Cell b
5.8787
Å
Cell c
6.4809
Å
α angle
98.81
°
β angle
98.81
°
γ angle
105.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNiSn6
Er
1.00 · 12.5%
Ni
1.00 · 12.5%
Sn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-0.1293
eV/atom
Corrected total energy
-35.3982
eV
Raw total energy
-35.3982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_277_spg12

Decomposition

NiSn2 Er2NiSn6 Sn

Computed at

2022-04-20 05:32:08.693954

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: agm003773166).

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 agm003773166
data_agm003773166
_cell_length_a     5.87868
_cell_length_b     5.87868
_cell_length_c     6.48090
_cell_angle_alpha  98.81383
_cell_angle_beta   98.81383
_cell_angle_gamma  105.54474
_cell_volume       208.74445
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.20123 0.20123 0.63516 1.00000
  Sn2 Sn 0.59165 0.19625 0.20732 1.00000
  Sn3 Sn 0.79877 0.79877 0.36484 1.00000
  Sn4 Sn 0.80375 0.40835 0.79268 1.00000
  Sn5 Sn 0.40835 0.80375 0.79268 1.00000
  Sn6 Sn 0.19625 0.59165 0.20732 1.00000
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