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Ba(H2Pt)3

Alexandria ALEX

Alex-ID: agm006540941 · Space group: C2/m (#12)

Basic Information

Formula
Ba(H2Pt)3
Alex-ID
agm006540941
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.04
ų
Cell a
4.8717
Å
Cell b
5.0189
Å
Cell c
6.2237
Å
α angle
91.76
°
β angle
112.96
°
γ angle
118.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(H2Pt)3
Ba
1.00 · 10.0%
H
6.00 · 60.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-0.3490
eV/atom
Corrected total energy
-43.1153
eV
Raw total energy
-43.1153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
1.7178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_824_spg1

Decomposition

BaH6Pt Pt

Computed at

2024-02-28 06:44:16.220654

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: agm006540941).

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 agm006540941
data_agm006540941
_cell_length_a     4.87174
_cell_length_b     5.01887
_cell_length_c     6.22374
_cell_angle_alpha  91.76194
_cell_angle_beta   112.96137
_cell_angle_gamma  118.90334
_cell_volume       118.03710
_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 0.29994 0.14993 0.44994 1.00000
  H1 H 0.15318 0.57685 0.18435 1.00000
  H2 H 0.44687 0.72313 0.71569 1.00000
  H3 H 0.99158 0.72238 0.71506 1.00000
  H4 H 0.60430 0.02561 0.18282 1.00000
  H5 H 0.60833 0.57753 0.18499 1.00000
  H6 H 0.99576 0.27447 0.71717 1.00000
  Pt1 Pt 0.70599 0.34400 0.06750 1.00000
  Pt2 Pt 0.30002 0.65003 0.95003 1.00000
  Pt3 Pt 0.89404 0.95607 0.83245 1.00000
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