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BaU2(SiPt)2

Alexandria ALEX

Alex-ID: agm023940343 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaU2(SiPt)2
Alex-ID
agm023940343
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.96
ų
Cell a
10.4203
Å
Cell b
10.4203
Å
Cell c
10.4203
Å
α angle
22.95
°
β angle
22.95
°
γ angle
22.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaU2(SiPt)2
Ba
1.00 · 14.3%
U
2.00 · 28.6%
Si
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.6094
eV/atom
Corrected total energy
-51.7873
eV
Raw total energy
-51.7873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.8083
Total magnetisation
0.6038
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

U2Si2Pt U2Si UPt BaSiPt

Computed at

2024-11-08 23:52:55.863489

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: agm023940343).

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 agm023940343
data_agm023940343
_cell_length_a     10.42034
_cell_length_b     10.42034
_cell_length_c     10.42034
_cell_angle_alpha  22.94845
_cell_angle_beta   22.94845
_cell_angle_gamma  22.94845
_cell_volume       150.95732
_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
  U1 U 0.14597 0.14597 0.14597 1.00000
  U2 U 0.85403 0.85403 0.85403 1.00000
  Si1 Si 0.75350 0.75350 0.75350 1.00000
  Si2 Si 0.24650 0.24650 0.24650 1.00000
  Pt1 Pt 0.58658 0.58658 0.58658 1.00000
  Pt2 Pt 0.41342 0.41342 0.41342 1.00000
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