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Ba2Hf(SiPt)2

Alexandria ALEX

Alex-ID: agm024416699 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Hf(SiPt)2
Alex-ID
agm024416699
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
195.54
ų
Cell a
12.1239
Å
Cell b
12.1239
Å
Cell c
12.1239
Å
α angle
20.73
°
β angle
20.73
°
γ angle
20.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Hf(SiPt)2
Ba
2.00 · 28.6%
Hf
1.00 · 14.3%
Si
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.8112
eV/atom
Corrected total energy
-42.4998
eV
Raw total energy
-42.4998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1373
eV
DOS at Fermi level
5.1522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_144_spg166

Decomposition

Ba3Pt Hf3Si2 HfPt BaSiPt

Computed at

2025-05-22 20:26:53

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: agm024416699).

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 agm024416699
data_agm024416699
_cell_length_a     12.12393
_cell_length_b     12.12393
_cell_length_c     12.12393
_cell_angle_alpha  20.73368
_cell_angle_beta   20.73368
_cell_angle_gamma  20.73368
_cell_volume       195.54181
_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 0.89360 0.89360 0.89360 1.00000
  Ba2 Ba 0.10640 0.10640 0.10640 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.29210 0.29210 0.29210 1.00000
  Si2 Si 0.70790 0.70790 0.70790 1.00000
  Pt1 Pt 0.37094 0.37094 0.37094 1.00000
  Pt2 Pt 0.62906 0.62906 0.62906 1.00000
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