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CaMg(H4Pd)2

Alexandria ALEX

Alex-ID: agm007613736 · Space group: C2/m (#12)

Basic Information

Formula
CaMg(H4Pd)2
Alex-ID
agm007613736
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.38
ų
Cell a
4.6822
Å
Cell b
5.0858
Å
Cell c
6.2865
Å
α angle
79.57
°
β angle
111.11
°
γ angle
117.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg(H4Pd)2
Ca
1.00 · 8.3%
Mg
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-0.2965
eV/atom
Corrected total energy
-43.4584
eV
Raw total energy
-43.4584
eV

Electronic Structure

Indirect band gap
1.0707
eV
Direct band gap
1.0839
eV
DOS at Fermi level
-0.0053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_282_spg2

Decomposition

MgH6 CaH10 Mg(HPd)2 CaH3Pd

Computed at

2025-05-27 08:04:36

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: agm007613736).

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 agm007613736
data_agm007613736
_cell_length_a     4.68219
_cell_length_b     5.08579
_cell_length_c     6.28648
_cell_angle_alpha  79.57444
_cell_angle_beta   111.11189
_cell_angle_gamma  117.02398
_cell_volume       124.37533
_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 0.99999 0.49999 0.49998 1.00000
  Mg1 Mg 0.99950 0.99909 0.99995 1.00000
  H1 H 0.83929 0.36102 0.83022 1.00000
  H2 H 0.45429 0.12758 0.29496 1.00000
  H3 H 0.16084 0.63898 0.17004 1.00000
  H4 H 0.35365 0.36442 0.82743 1.00000
  H5 H 0.64670 0.63574 0.17286 1.00000
  H6 H 0.96013 0.12218 0.29600 1.00000
  H7 H 0.03986 0.87811 0.70376 1.00000
  H8 H 0.54568 0.87265 0.70491 1.00000
  Pd1 Pd 0.44077 0.11581 0.76093 1.00000
  Pd2 Pd 0.55929 0.88445 0.23897 1.00000
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