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BaIn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007408804 · Space group: P-1 (#2)

Basic Information

Formula
BaIn(H4Pd)2
Alex-ID
agm007408804
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
153.33
ų
Cell a
4.8497
Å
Cell b
7.0765
Å
Cell c
5.4107
Å
α angle
78.87
°
β angle
64.56
°
γ angle
66.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn(H4Pd)2
Ba
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-0.2090
eV/atom
Corrected total energy
-43.5039
eV
Raw total energy
-43.5039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_184_spg1

Decomposition

InPd BaH6Pd H2

Computed at

2025-05-28 04:46:29

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: agm007408804).

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 agm007408804
data_agm007408804
_cell_length_a     4.84966
_cell_length_b     7.07649
_cell_length_c     5.41065
_cell_angle_alpha  78.87184
_cell_angle_beta   64.56219
_cell_angle_gamma  66.15704
_cell_volume       153.33111
_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 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13999 0.26578 0.46499 1.00000
  H2 H 0.48707 0.44318 0.01971 1.00000
  H3 H 0.86001 0.73422 0.53501 1.00000
  H4 H 0.06374 0.42850 0.02833 1.00000
  H5 H 0.93626 0.57150 0.97167 1.00000
  H6 H 0.48342 0.89886 0.19696 1.00000
  H7 H 0.51658 0.10114 0.80304 1.00000
  H8 H 0.51293 0.55682 0.98029 1.00000
  Pd1 Pd 0.31460 0.18630 0.13665 1.00000
  Pd2 Pd 0.68540 0.81370 0.86335 1.00000
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