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Ba4HPt8

Alexandria ALEX

Alex-ID: agm098087133 · Space group: P6/mmm (#191)

Basic Information

Formula
Ba4HPt8
Alex-ID
agm098087133
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
325.88
ų
Cell a
8.8396
Å
Cell b
8.8396
Å
Cell c
4.8158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4HPt8
Ba
4.00 · 30.8%
H
1.00 · 7.7%
Pt
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.5558
eV/atom
Corrected total energy
-66.8602
eV
Raw total energy
-66.8602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

BaPt2 BaPt3 BaH4Pt

Computed at

2025-06-16 01:42:47

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: agm098087133).

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 agm098087133
data_agm098087133
_cell_length_a     8.83959
_cell_length_b     8.83959
_cell_length_c     4.81575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       325.88071
_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 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.16700 0.33400 0.50000 1.00000
  Pt2 Pt 0.16700 0.83300 0.50000 1.00000
  Pt3 Pt 0.66667 0.33333 0.50000 1.00000
  Pt4 Pt 0.66600 0.83300 0.50000 1.00000
  Pt5 Pt 0.33400 0.16700 0.50000 1.00000
  Pt6 Pt 0.33333 0.66667 0.50000 1.00000
  Pt7 Pt 0.83300 0.16700 0.50000 1.00000
  Pt8 Pt 0.83300 0.66600 0.50000 1.00000
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