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ErTi(NiBi)2

Alexandria ALEX

Alex-ID: agm012932439 · Space group: R3m (#160)

Basic Information

Formula
ErTi(NiBi)2
Alex-ID
agm012932439
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
123.91
ų
Cell a
7.7470
Å
Cell b
7.7470
Å
Cell c
7.7470
Å
α angle
33.17
°
β angle
33.17
°
γ angle
33.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTi(NiBi)2
Er
1.00 · 16.7%
Ti
1.00 · 16.7%
Ni
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-0.4028
eV/atom
Corrected total energy
-34.2044
eV
Raw total energy
-34.2044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.0068
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

ABC2D2_471_spg160

Decomposition

TiBi2 TiNi3 ErBi Bi

Computed at

2025-04-16 18:29:39

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: agm012932439).

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 agm012932439
data_agm012932439
_cell_length_a     7.74704
_cell_length_b     7.74704
_cell_length_c     7.74704
_cell_angle_alpha  33.17277
_cell_angle_beta   33.17277
_cell_angle_gamma  33.17277
_cell_volume       123.91214
_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 0.33236 0.33236 0.33236 1.00000
  Ti1 Ti 0.83127 0.83127 0.83127 1.00000
  Ni1 Ni 0.20371 0.20371 0.20371 1.00000
  Ni2 Ni 0.71354 0.71354 0.71354 1.00000
  Bi1 Bi 0.08560 0.08560 0.08560 1.00000
  Bi2 Bi 0.57812 0.57812 0.57812 1.00000
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