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Ba2AgH6Pt

Alexandria ALEX

Alex-ID: agm004925902 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2AgH6Pt
Alex-ID
agm004925902
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.63
ų
Cell a
5.7059
Å
Cell b
5.7059
Å
Cell c
5.9088
Å
α angle
118.85
°
β angle
118.85
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AgH6Pt
Ba
2.00 · 20.0%
Ag
1.00 · 10.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.4854
eV/atom
Corrected total energy
-37.0774
eV
Raw total energy
-37.0774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_448_spg107

Decomposition

Ba2H6Pt Ag

Computed at

2023-01-11 12:44:40.015505

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: agm004925902).

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 agm004925902
data_agm004925902
_cell_length_a     5.70592
_cell_length_b     5.70591
_cell_length_c     5.90878
_cell_angle_alpha  118.84660
_cell_angle_beta   118.84667
_cell_angle_gamma  90.00696
_cell_volume       140.63047
_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 0.74978 0.25053 0.49980 1.00000
  Ba2 Ba 0.25003 0.75028 0.49981 1.00000
  Ag1 Ag 0.49983 0.50034 0.99966 1.00000
  H1 H 0.78813 0.78863 0.00262 1.00000
  H2 H 0.70971 0.71021 0.42222 1.00000
  H3 H 0.21174 0.21223 0.99713 1.00000
  H4 H 0.78660 0.21375 0.99986 1.00000
  H5 H 0.28992 0.29041 0.57705 1.00000
  H6 H 0.21326 0.78710 0.99986 1.00000
  Pt1 Pt 0.99997 0.00046 0.99995 1.00000
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