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HEAS Data Platform · Materials Science Database

BaNi2Te8Ir

Alexandria ALEX

Alex-ID: agm004883471 · Space group: P-3 (#147)

Basic Information

Formula
BaNi2Te8Ir
Alex-ID
agm004883471
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
337.03
ų
Cell a
6.4973
Å
Cell b
6.4973
Å
Cell c
9.2189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNi2Te8Ir
Ba
1.00 · 8.3%
Ni
2.00 · 16.7%
Te
8.00 · 66.7%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2261
eV/atom
Formation energy
-0.2563
eV/atom
Corrected total energy
-50.5610
eV
Raw total energy
-50.5610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

Te8Ir3 NiTe2 BaTe Te

Computed at

2023-01-01 22:25:28.882646

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: agm004883471).

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 agm004883471
data_agm004883471
_cell_length_a     6.49728
_cell_length_b     6.49728
_cell_length_c     9.21887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       337.03175
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.23616 1.00000
  Ni2 Ni 0.33333 0.66667 0.76384 1.00000
  Te1 Te 0.33333 0.66667 0.02631 1.00000
  Te2 Te 0.34804 0.36708 0.35374 1.00000
  Te3 Te 0.63292 0.98097 0.35374 1.00000
  Te4 Te 0.66667 0.33333 0.97369 1.00000
  Te5 Te 0.36708 0.01903 0.64626 1.00000
  Te6 Te 0.65196 0.63292 0.64626 1.00000
  Te7 Te 0.98097 0.34804 0.64626 1.00000
  Te8 Te 0.01903 0.65196 0.35374 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
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