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HEAS Data Platform · Materials Science Database

Ba3(NiSb)4

Alexandria ALEX

Alex-ID: agm009902199 · Space group: I-43m (#217)

Basic Information

Formula
Ba3(NiSb)4
Alex-ID
agm009902199
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
277.78
ų
Cell a
7.1194
Å
Cell b
7.1194
Å
Cell c
7.1194
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(NiSb)4
Ba
3.00 · 27.3%
Ni
4.00 · 36.4%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.4911
eV/atom
Corrected total energy
-50.7957
eV
Raw total energy
-50.7957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0507
eV
DOS at Fermi level
9.2998
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

Ba5Sb4 BaNi9Sb5 Ni

Computed at

2024-03-31 09:51:19

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: agm009902199).

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 agm009902199
data_agm009902199
_cell_length_a     7.11938
_cell_length_b     7.11938
_cell_length_c     7.11938
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       277.78193
_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 0.50000 0.00000 0.50000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.72425 0.00000 0.00000 1.00000
  Ni2 Ni 0.27575 0.27575 0.27575 1.00000
  Ni3 Ni 0.00000 0.00000 0.72425 1.00000
  Ni4 Ni 0.00000 0.72425 0.00000 1.00000
  Sb1 Sb 0.35749 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.35749 1.00000
  Sb3 Sb 0.64251 0.64251 0.64251 1.00000
  Sb4 Sb 0.00000 0.35749 0.00000 1.00000
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