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Ba5(HPt)2

Alexandria ALEX

Alex-ID: agm007226929 · Space group: Ima2 (#46)

Basic Information

Formula
Ba5(HPt)2
Alex-ID
agm007226929
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
624.06
ų
Cell a
11.3873
Å
Cell b
11.3873
Å
Cell c
11.3873
Å
α angle
135.99
°
β angle
142.10
°
γ angle
59.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(HPt)2
Ba
10.00 · 55.6%
H
4.00 · 22.2%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.5108
eV/atom
Corrected total energy
-65.7338
eV
Raw total energy
-65.7338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
11.2107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_531_spg46

Decomposition

Ba2Pt BaH2

Computed at

2024-03-15 07:38:11.542752

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: agm007226929).

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 agm007226929
data_agm007226929
_cell_length_a     11.38731
_cell_length_b     11.38731
_cell_length_c     11.38731
_cell_angle_alpha  135.98941
_cell_angle_beta   142.10443
_cell_angle_gamma  59.44648
_cell_volume       624.05592
_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 0.31199 0.72730 0.90767 1.00000
  Ba2 Ba 0.68801 0.59567 0.41531 1.00000
  Ba3 Ba 0.31964 0.22730 0.41531 1.00000
  Ba4 Ba 0.68036 0.09567 0.90767 1.00000
  Ba5 Ba 0.85006 0.02769 0.58906 1.00000
  Ba6 Ba 0.14994 0.73901 0.17763 1.00000
  Ba7 Ba 0.93863 0.52769 0.17763 1.00000
  Ba8 Ba 0.06137 0.23901 0.58906 1.00000
  Ba9 Ba 0.59940 0.73768 0.83708 1.00000
  Ba10 Ba 0.40060 0.23768 0.13828 1.00000
  H1 H 0.66782 0.74454 0.11978 1.00000
  H2 H 0.33218 0.45196 0.07672 1.00000
  H3 H 0.12475 0.24454 0.07672 1.00000
  H4 H 0.87525 0.95196 0.11978 1.00000
  Pt1 Pt 0.50000 0.90904 0.40904 1.00000
  Pt2 Pt 0.00000 0.40904 0.40904 1.00000
  Pt3 Pt 0.78277 0.40334 0.68611 1.00000
  Pt4 Pt 0.21723 0.90334 0.62057 1.00000
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