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Ca5(H6Pd)2

Alexandria ALEX

Alex-ID: agm003370158 · Space group: C2/m (#12)

Basic Information

Formula
Ca5(H6Pd)2
Alex-ID
agm003370158
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.40
ų
Cell a
5.8607
Å
Cell b
6.7110
Å
Cell c
7.2056
Å
α angle
105.53
°
β angle
90.00
°
γ angle
115.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(H6Pd)2
Ca
5.00 · 26.3%
H
12.00 · 63.2%
Pd
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
-0.4748
eV/atom
Corrected total energy
-68.2943
eV
Raw total energy
-68.2943
eV

Electronic Structure

Indirect band gap
0.1765
eV
Direct band gap
0.4377
eV
DOS at Fermi level
3.5732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Ca2H6Pd Ca2H5Pd2 CaH2

Computed at

2022-02-06 21:15:37.911541

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: agm003370158).

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 agm003370158
data_agm003370158
_cell_length_a     5.86068
_cell_length_b     6.71098
_cell_length_c     7.20560
_cell_angle_alpha  105.53451
_cell_angle_beta   90.00000
_cell_angle_gamma  115.89021
_cell_volume       243.39852
_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
  Ca1 Ca 0.31745 0.63490 0.65766 1.00000
  Ca2 Ca 0.30072 0.60144 0.14657 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.69928 0.39856 0.85343 1.00000
  Ca5 Ca 0.68255 0.36510 0.34234 1.00000
  H1 H 0.99511 0.99021 0.15019 1.00000
  H2 H 0.10629 0.65329 0.90781 1.00000
  H3 H 0.54701 0.65329 0.90781 1.00000
  H4 H 0.09469 0.69203 0.42842 1.00000
  H5 H 0.59734 0.69203 0.42842 1.00000
  H6 H 0.50555 0.01110 0.84511 1.00000
  H7 H 0.49445 0.98890 0.15489 1.00000
  H8 H 0.90531 0.30797 0.57158 1.00000
  H9 H 0.40266 0.30797 0.57158 1.00000
  H10 H 0.89371 0.34671 0.09219 1.00000
  H11 H 0.45299 0.34671 0.09219 1.00000
  H12 H 0.00489 0.00979 0.84981 1.00000
  Pd1 Pd 0.75429 1.00000 0.00000 1.00000
  Pd2 Pd 0.24571 0.00000 0.00000 1.00000
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