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U3NiSn3Os2

Alexandria ALEX

Alex-ID: agm033740131 · Space group: P-62m (#189)

Basic Information

Formula
U3NiSn3Os2
Alex-ID
agm033740131
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
184.97
ų
Cell a
7.3954
Å
Cell b
7.3954
Å
Cell c
3.9052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3NiSn3Os2
U
3.00 · 33.3%
Ni
1.00 · 11.1%
Sn
3.00 · 33.3%
Os
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.1906
eV/atom
Corrected total energy
-75.8315
eV
Raw total energy
-75.8315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
14.7825
Total magnetisation
5.5412
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

USn3 U2NiOs U2SnOs2 Ni6Sn5

Computed at

2025-01-26 09:18:39

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: agm033740131).

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 agm033740131
data_agm033740131
_cell_length_a     7.39541
_cell_length_b     7.39541
_cell_length_c     3.90520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       184.96838
_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
  U1 U 0.41857 0.41857 0.50000 1.00000
  U2 U 0.58143 0.00000 0.50000 1.00000
  U3 U 0.00000 0.58143 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.24563 0.00000 1.00000
  Sn2 Sn 0.24563 0.00000 0.00000 1.00000
  Sn3 Sn 0.75437 0.75437 0.00000 1.00000
  Os1 Os 0.66667 0.33333 0.00000 1.00000
  Os2 Os 0.33333 0.66667 0.00000 1.00000
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