Navigation

HEAS Data Platform · Materials Science Database

CaMn2H8Pd

Alexandria ALEX

Alex-ID: agm007268341 · Space group: P-1 (#2)

Basic Information

Formula
CaMn2H8Pd
Alex-ID
agm007268341
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.86
ų
Cell a
4.2776
Å
Cell b
4.9004
Å
Cell c
6.4701
Å
α angle
64.15
°
β angle
90.80
°
γ angle
63.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2H8Pd
Ca
1.00 · 8.3%
Mn
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.1738
eV/atom
Corrected total energy
-53.5369
eV
Raw total energy
-53.5369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
2.7694
Total magnetisation
5.3033
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

CaH3Pd MnH2 CaH10 Ca(H6Pd)2

Computed at

2024-06-24 12:01:18.905996

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: agm007268341).

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 agm007268341
data_agm007268341
_cell_length_a     4.27756
_cell_length_b     4.90044
_cell_length_c     6.47013
_cell_angle_alpha  64.15176
_cell_angle_beta   90.79803
_cell_angle_gamma  63.78697
_cell_volume       105.86239
_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 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.27012 0.45064 0.88965 1.00000
  Mn2 Mn 0.72988 0.54936 0.11035 1.00000
  H1 H 0.92029 0.68337 0.24285 1.00000
  H2 H 0.61750 0.24796 0.13639 1.00000
  H3 H 0.15213 0.20906 0.12950 1.00000
  H4 H 0.07971 0.31663 0.75715 1.00000
  H5 H 0.38250 0.75204 0.86361 1.00000
  H6 H 0.84787 0.79094 0.87050 1.00000
  H7 H 0.19974 0.67174 0.59872 1.00000
  H8 H 0.80026 0.32826 0.40128 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link