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Ba3(H4Pt)2

Alexandria ALEX

Alex-ID: agm006397644 · Space group: R-3m (#166)

Basic Information

Formula
Ba3(H4Pt)2
Alex-ID
agm006397644
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.64
ų
Cell a
7.7822
Å
Cell b
7.7822
Å
Cell c
7.7822
Å
α angle
43.12
°
β angle
43.12
°
γ angle
43.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(H4Pt)2
Ba
3.00 · 23.1%
H
8.00 · 61.5%
Pt
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
-0.5506
eV/atom
Corrected total energy
-51.0195
eV
Raw total energy
-51.0195
eV

Electronic Structure

Indirect band gap
0.2885
eV
Direct band gap
0.5174
eV
DOS at Fermi level
0.4944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_107_spg1

Decomposition

Ba2H6Pt Ba2Pt3 BaH4Pt

Computed at

2024-02-29 14:35:41.079792

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: agm006397644).

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 agm006397644
data_agm006397644
_cell_length_a     7.78222
_cell_length_b     7.78222
_cell_length_c     7.78222
_cell_angle_alpha  43.11981
_cell_angle_beta   43.11981
_cell_angle_gamma  43.11981
_cell_volume       199.63996
_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
  Ba2 Ba 0.21100 0.21100 0.21100 1.00000
  Ba3 Ba 0.78900 0.78900 0.78900 1.00000
  H1 H 0.35227 0.35227 0.35227 1.00000
  H2 H 0.64773 0.64773 0.64773 1.00000
  H3 H 0.26341 0.78357 0.26341 1.00000
  H4 H 0.26341 0.26341 0.78357 1.00000
  H5 H 0.78357 0.26341 0.26341 1.00000
  H6 H 0.73659 0.73659 0.21643 1.00000
  H7 H 0.73659 0.21643 0.73659 1.00000
  H8 H 0.21643 0.73659 0.73659 1.00000
  Pt1 Pt 0.43094 0.43094 0.43094 1.00000
  Pt2 Pt 0.56906 0.56906 0.56906 1.00000
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