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CaMnH6Pd

Alexandria ALEX

Alex-ID: agm007016033 · Space group: Imma (#74)

Basic Information

Formula
CaMnH6Pd
Alex-ID
agm007016033
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
153.50
ų
Cell a
6.0327
Å
Cell b
6.0327
Å
Cell c
6.0327
Å
α angle
123.20
°
β angle
117.92
°
γ angle
89.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMnH6Pd
Ca
2.00 · 11.1%
Mn
2.00 · 11.1%
H
12.00 · 66.7%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
-0.2352
eV/atom
Corrected total energy
-75.8391
eV
Raw total energy
-75.8391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.8191
Total magnetisation
3.8425
μB

Additional Information

Prototype ID

ABCD6_639_spg5

Decomposition

CaH3Pd MnH2 CaH10 Ca(H6Pd)2

Computed at

2024-01-27 22:56:45.860179

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: agm007016033).

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 agm007016033
data_agm007016033
_cell_length_a     6.03269
_cell_length_b     6.03269
_cell_length_c     6.03269
_cell_angle_alpha  123.19563
_cell_angle_beta   117.91674
_cell_angle_gamma  89.10115
_cell_volume       153.50283
_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 0.63411 0.88411 0.75000 1.00000
  Ca2 Ca 0.36589 0.11589 0.25000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.65717 0.40717 0.25000 1.00000
  H2 H 0.10063 0.85063 0.25000 1.00000
  H3 H 0.10048 0.86981 0.70223 1.00000
  H4 H 0.66759 0.39825 0.79777 1.00000
  H5 H 0.10048 0.39825 0.23067 1.00000
  H6 H 0.66759 0.86981 0.26933 1.00000
  H7 H 0.34283 0.59283 0.75000 1.00000
  H8 H 0.89937 0.14937 0.75000 1.00000
  H9 H 0.89952 0.13019 0.29777 1.00000
  H10 H 0.33241 0.60175 0.20223 1.00000
  H11 H 0.89952 0.60175 0.76933 1.00000
  H12 H 0.33241 0.13019 0.73067 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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