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HEAS Data Platform · Materials Science Database

BaCo2H8Pd3

Alexandria ALEX

Alex-ID: agm006687366 · Space group: R3m (#160)

Basic Information

Formula
BaCo2H8Pd3
Alex-ID
agm006687366
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
176.35
ų
Cell a
7.7814
Å
Cell b
7.7814
Å
Cell c
7.7814
Å
α angle
40.12
°
β angle
40.12
°
γ angle
40.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCo2H8Pd3
Ba
1.00 · 7.1%
Co
2.00 · 14.3%
H
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.2045
eV/atom
Formation energy
-0.0711
eV/atom
Corrected total energy
-58.6626
eV
Raw total energy
-58.6626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0494
eV
DOS at Fermi level
7.2547
Total magnetisation
1.9823
μB

Additional Information

Prototype ID

AB2C3D8_199_spg160

Decomposition

Ba(H2Pd)2 H4Pd CoH HPd

Computed at

2024-02-24 22:31:56

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: agm006687366).

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 agm006687366
data_agm006687366
_cell_length_a     7.78139
_cell_length_b     7.78139
_cell_length_c     7.78139
_cell_angle_alpha  40.12371
_cell_angle_beta   40.12371
_cell_angle_gamma  40.12371
_cell_volume       176.35077
_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 0.21811 0.21811 0.21811 1.00000
  Co1 Co 0.81578 0.81578 0.81578 1.00000
  Co2 Co 0.47881 0.47881 0.47881 1.00000
  H1 H 0.66100 0.66100 0.66100 1.00000
  H2 H 0.33759 0.33759 0.33759 1.00000
  H3 H 0.67906 0.19965 0.67906 1.00000
  H4 H 0.67906 0.67906 0.19965 1.00000
  H5 H 0.19965 0.67906 0.67906 1.00000
  H6 H 0.72189 0.29020 0.29020 1.00000
  H7 H 0.29020 0.29020 0.72189 1.00000
  H8 H 0.29020 0.72189 0.29020 1.00000
  Pd1 Pd 0.03802 0.54903 0.54903 1.00000
  Pd2 Pd 0.54903 0.54903 0.03802 1.00000
  Pd3 Pd 0.54903 0.03802 0.54903 1.00000
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