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BaHf(H4Pt)2

Alexandria ALEX

Alex-ID: agm007402676 · Space group: C2/m (#12)

Basic Information

Formula
BaHf(H4Pt)2
Alex-ID
agm007402676
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.24
ų
Cell a
5.0615
Å
Cell b
4.5593
Å
Cell c
6.9155
Å
α angle
70.71
°
β angle
67.28
°
γ angle
63.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHf(H4Pt)2
Ba
1.00 · 8.3%
Hf
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.4366
eV/atom
Corrected total energy
-55.2091
eV
Raw total energy
-55.2091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
2.4719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_944_spg12

Decomposition

HfHPt Hf4H15 BaH6Pt HfPt3

Computed at

2024-02-09 04:17:52

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: agm007402676).

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 agm007402676
data_agm007402676
_cell_length_a     5.06152
_cell_length_b     4.55928
_cell_length_c     6.91549
_cell_angle_alpha  70.70753
_cell_angle_beta   67.28245
_cell_angle_gamma  63.43268
_cell_volume       129.23672
_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
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  H1 H 0.70263 0.93199 0.41974 1.00000
  H2 H 0.10141 0.56202 0.77841 1.00000
  H3 H 0.29737 0.06801 0.58026 1.00000
  H4 H 0.58684 0.55131 0.76002 1.00000
  H5 H 0.41316 0.44869 0.23998 1.00000
  H6 H 0.58808 0.09956 0.75865 1.00000
  H7 H 0.41192 0.90044 0.24135 1.00000
  H8 H 0.89859 0.43798 0.22159 1.00000
  Pt1 Pt 0.84893 0.76455 0.61997 1.00000
  Pt2 Pt 0.15107 0.23545 0.38003 1.00000
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