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Ba2H2Pt5

Alexandria ALEX

Alex-ID: agm007253290 · Space group: C2/m (#12)

Basic Information

Formula
Ba2H2Pt5
Alex-ID
agm007253290
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.39
ų
Cell a
4.5645
Å
Cell b
4.5645
Å
Cell c
10.6037
Å
α angle
74.09
°
β angle
74.09
°
γ angle
61.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2H2Pt5
Ba
2.00 · 22.2%
H
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.5373
eV/atom
Corrected total energy
-45.6005
eV
Raw total energy
-45.6005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1076
eV
DOS at Fermi level
3.0988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_312_spg12

Decomposition

BaPt3 BaH4Pt

Computed at

2024-03-26 00:48:17.370892

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: agm007253290).

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 agm007253290
data_agm007253290
_cell_length_a     4.56451
_cell_length_b     4.56451
_cell_length_c     10.60367
_cell_angle_alpha  74.09374
_cell_angle_beta   74.09374
_cell_angle_gamma  61.72840
_cell_volume       184.38751
_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 0.59643 0.59643 0.27840 1.00000
  Ba2 Ba 0.40357 0.40357 0.72160 1.00000
  H1 H 0.08729 0.08729 0.13337 1.00000
  H2 H 0.91271 0.91271 0.86663 1.00000
  Pt1 Pt 0.32389 0.32389 0.04355 1.00000
  Pt2 Pt 0.67611 0.67611 0.95645 1.00000
  Pt3 Pt 0.16835 0.16835 0.50004 1.00000
  Pt4 Pt 0.83165 0.83165 0.49996 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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