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BaU2NiS8

Alexandria ALEX

Alex-ID: agm004913166 · Space group: Cmmm (#65)

Basic Information

Formula
BaU2NiS8
Alex-ID
agm004913166
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
325.74
ų
Cell a
6.3526
Å
Cell b
6.3546
Å
Cell c
8.2020
Å
α angle
90.00
°
β angle
89.99
°
γ angle
79.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaU2NiS8
Ba
1.00 · 8.3%
U
2.00 · 16.7%
Ni
1.00 · 8.3%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1862
eV/atom
Formation energy
-1.4394
eV/atom
Corrected total energy
-80.5749
eV
Raw total energy
-75.2672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
3.2271
Total magnetisation
-0.2083
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Ba3US6 Ba5(US4)3 Ni3S4 US3

Computed at

2023-01-06 12:35:06.925577

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: agm004913166).

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 agm004913166
data_agm004913166
_cell_length_a     6.35256
_cell_length_b     6.35457
_cell_length_c     8.20196
_cell_angle_alpha  90.00231
_cell_angle_beta   89.99410
_cell_angle_gamma  79.67789
_cell_volume       325.73647
_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 0.50000 1.00000
  U1 U 0.50015 0.50015 0.75979 1.00000
  U2 U 0.49985 0.49985 0.24021 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  S1 S 0.19604 0.80156 0.18512 1.00000
  S2 S 0.66491 0.66697 0.00015 1.00000
  S3 S 0.80374 0.19820 0.18509 1.00000
  S4 S 0.80396 0.19844 0.81488 1.00000
  S5 S 0.33509 0.33303 0.99985 1.00000
  S6 S 0.19626 0.80180 0.81491 1.00000
  S7 S 0.66114 0.66376 0.49985 1.00000
  S8 S 0.33886 0.33624 0.50015 1.00000
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