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Ba2H2Pt

Alexandria ALEX

Alex-ID: agm006451253 · Space group: P-1 (#2)

Basic Information

Formula
Ba2H2Pt
Alex-ID
agm006451253
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
241.80
ų
Cell a
6.3471
Å
Cell b
6.7296
Å
Cell c
6.6948
Å
α angle
112.78
°
β angle
105.35
°
γ angle
99.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2H2Pt
Ba
4.00 · 40.0%
H
4.00 · 40.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.5363
eV/atom
Corrected total energy
-38.1887
eV
Raw total energy
-38.1887
eV

Electronic Structure

Indirect band gap
0.4646
eV
Direct band gap
0.5625
eV
DOS at Fermi level
0.0154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2239_spg72

Decomposition

BaH2 BaPt

Computed at

2024-02-26 17:11:01

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: agm006451253).

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 agm006451253
data_agm006451253
_cell_length_a     6.34711
_cell_length_b     6.72960
_cell_length_c     6.69478
_cell_angle_alpha  112.77568
_cell_angle_beta   105.35198
_cell_angle_gamma  99.92500
_cell_volume       241.80011
_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 0.97527 0.17849 0.31024 1.00000
  Ba2 Ba 0.37223 0.68313 0.22322 1.00000
  Ba3 Ba 0.62777 0.31687 0.77678 1.00000
  Ba4 Ba 0.02473 0.82151 0.68976 1.00000
  H1 H 0.75571 0.00200 0.50574 1.00000
  H2 H 0.95280 0.54097 0.23702 1.00000
  H3 H 0.24429 0.99800 0.49426 1.00000
  H4 H 0.04720 0.45903 0.76298 1.00000
  Pt1 Pt 0.43388 0.17552 0.14953 1.00000
  Pt2 Pt 0.56612 0.82448 0.85047 1.00000
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