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Ba2Ho(NiSn)2

Alexandria ALEX

Alex-ID: agm023602012 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Ho(NiSn)2
Alex-ID
agm023602012
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.95
ų
Cell a
12.2961
Å
Cell b
12.2961
Å
Cell c
12.2961
Å
α angle
21.66
°
β angle
21.66
°
γ angle
21.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ho(NiSn)2
Ba
2.00 · 28.6%
Ho
1.00 · 14.3%
Ni
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.4839
eV/atom
Corrected total energy
-31.3845
eV
Raw total energy
-31.3845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3497
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C2D2_144_spg166

Decomposition

HoNi2 BaSn

Computed at

2025-05-07 19:57:42

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: agm023602012).

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 agm023602012
data_agm023602012
_cell_length_a     12.29608
_cell_length_b     12.29608
_cell_length_c     12.29608
_cell_angle_alpha  21.65989
_cell_angle_beta   21.65989
_cell_angle_gamma  21.65989
_cell_volume       221.94706
_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
  Ba1 Ba 0.89275 0.89275 0.89275 1.00000
  Ba2 Ba 0.10725 0.10725 0.10725 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.36802 0.36802 0.36802 1.00000
  Ni2 Ni 0.63198 0.63198 0.63198 1.00000
  Sn1 Sn 0.28840 0.28840 0.28840 1.00000
  Sn2 Sn 0.71160 0.71160 0.71160 1.00000
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