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ErTi4(NiSn)5

Alexandria ALEX

Alex-ID: agm021199491 · Space group: R3m (#160)

Basic Information

Formula
ErTi4(NiSn)5
Alex-ID
agm021199491
Elements
4
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
275.64
ų
Cell a
17.8425
Å
Cell b
17.8425
Å
Cell c
17.8425
Å
α angle
13.66
°
β angle
13.66
°
γ angle
13.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTi4(NiSn)5
Er
1.00 · 6.7%
Ti
4.00 · 26.7%
Ni
5.00 · 33.3%
Sn
5.00 · 33.3%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.5381
eV/atom
Corrected total energy
-93.1480
eV
Raw total energy
-93.1480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D5_4_spg160

Decomposition

ErNiSn TiNiSn

Computed at

2025-02-18 22:51:07

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: agm021199491).

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 agm021199491
data_agm021199491
_cell_length_a     17.84252
_cell_length_b     17.84252
_cell_length_c     17.84252
_cell_angle_alpha  13.65956
_cell_angle_beta   13.65956
_cell_angle_gamma  13.65956
_cell_volume       275.63588
_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 0.04870 0.04870 0.04870 1.00000
  Ti1 Ti 0.64703 0.64703 0.64703 1.00000
  Ti2 Ti 0.24886 0.24886 0.24886 1.00000
  Ti3 Ti 0.85107 0.85107 0.85107 1.00000
  Ti4 Ti 0.45309 0.45309 0.45309 1.00000
  Ni1 Ni 0.99553 0.99553 0.99553 1.00000
  Ni2 Ni 0.59818 0.59818 0.59818 1.00000
  Ni3 Ni 0.20046 0.20046 0.20046 1.00000
  Ni4 Ni 0.80272 0.80272 0.80272 1.00000
  Ni5 Ni 0.40465 0.40465 0.40465 1.00000
  Sn1 Sn 0.34558 0.34558 0.34558 1.00000
  Sn2 Sn 0.15198 0.15198 0.15198 1.00000
  Sn3 Sn 0.75451 0.75451 0.75451 1.00000
  Sn4 Sn 0.94739 0.94739 0.94739 1.00000
  Sn5 Sn 0.54970 0.54970 0.54970 1.00000
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