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Ba12Ni4Sn

Alexandria ALEX

Alex-ID: agm099490997 · Space group: P1 (#1)

Basic Information

Formula
Ba12Ni4Sn
Alex-ID
agm099490997
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
750.90
ų
Cell a
5.6823
Å
Cell b
10.2122
Å
Cell c
12.9408
Å
α angle
90.45
°
β angle
89.67
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12Ni4Sn
Ba
12.00 · 70.6%
Ni
4.00 · 23.5%
Sn
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-49.7302
eV
Raw total energy
-49.7302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
14.9546
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C12_1547_spg1

Decomposition

Ba6Ni Ba2Ni3 Ba2Sn

Computed at

2025-04-22 09:20:35

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: agm099490997).

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 agm099490997
data_agm099490997
_cell_length_a     5.68231
_cell_length_b     10.21219
_cell_length_c     12.94079
_cell_angle_alpha  90.44612
_cell_angle_beta   89.67184
_cell_angle_gamma  89.84276
_cell_volume       750.89975
_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 0.55360 0.94513 0.08263 1.00000
  Ba2 Ba 0.05011 0.20383 0.92567 1.00000
  Ba3 Ba 0.55503 0.65618 0.40318 1.00000
  Ba4 Ba 0.53881 0.25727 0.46580 1.00000
  Ba5 Ba 0.55437 0.06780 0.72166 1.00000
  Ba6 Ba 0.55516 0.49362 0.86468 1.00000
  Ba7 Ba 0.05354 0.89351 0.54065 1.00000
  Ba8 Ba 0.53191 0.39452 0.14865 1.00000
  Ba9 Ba 0.05453 0.77216 0.86340 1.00000
  Ba10 Ba 0.05979 0.47562 0.61473 1.00000
  Ba11 Ba 0.05667 0.67478 0.17269 1.00000
  Ba12 Ba 0.04989 0.12958 0.26993 1.00000
  Ni1 Ni 0.05409 0.95674 0.06323 1.00000
  Ni2 Ni 0.05624 0.48730 0.98488 1.00000
  Ni3 Ni 0.05475 0.16770 0.60609 1.00000
  Ni4 Ni 0.16619 0.44905 0.35355 1.00000
  Sn1 Sn 0.55533 0.72520 0.66860 1.00000
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