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BaSn(H3Pd)2

Alexandria ALEX

Alex-ID: agm004946232 · Space group: C2/c (#15)

Basic Information

Formula
BaSn(H3Pd)2
Alex-ID
agm004946232
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
254.31
ų
Cell a
7.6272
Å
Cell b
7.6272
Å
Cell c
4.8203
Å
α angle
86.62
°
β angle
86.62
°
γ angle
114.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSn(H3Pd)2
Ba
2.00 · 10.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.2964
eV/atom
Corrected total energy
-77.4278
eV
Raw total energy
-77.4278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0571
eV
DOS at Fermi level
3.5734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1205_spg15

Decomposition

BaH6Pd SnPd

Computed at

2022-07-23 14:02:03.477122

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: agm004946232).

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 agm004946232
data_agm004946232
_cell_length_a     7.62723
_cell_length_b     7.62723
_cell_length_c     4.82028
_cell_angle_alpha  86.62304
_cell_angle_beta   86.62304
_cell_angle_gamma  114.17819
_cell_volume       254.31083
_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 0.17112 0.82888 0.25000 1.00000
  Ba2 Ba 0.82888 0.17112 0.75000 1.00000
  Sn1 Sn 0.60462 0.39538 0.25000 1.00000
  Sn2 Sn 0.39538 0.60462 0.75000 1.00000
  H1 H 0.98539 0.34123 0.20357 1.00000
  H2 H 0.65877 0.01461 0.29643 1.00000
  H3 H 0.01461 0.65877 0.79643 1.00000
  H4 H 0.34123 0.98539 0.70357 1.00000
  H5 H 0.16625 0.16668 0.00492 1.00000
  H6 H 0.83332 0.83375 0.49508 1.00000
  H7 H 0.83375 0.83332 0.99508 1.00000
  H8 H 0.16668 0.16625 0.50492 1.00000
  H9 H 0.18579 0.49876 0.45423 1.00000
  H10 H 0.50124 0.81421 0.04577 1.00000
  H11 H 0.81421 0.50124 0.54577 1.00000
  H12 H 0.49876 0.18579 0.95423 1.00000
  Pd1 Pd 0.34901 0.20559 0.72897 1.00000
  Pd2 Pd 0.79441 0.65099 0.77103 1.00000
  Pd3 Pd 0.65099 0.79441 0.27103 1.00000
  Pd4 Pd 0.20559 0.34901 0.22897 1.00000
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