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MnCu2H6Pd

Alexandria ALEX

Alex-ID: agm007182786 · Space group: P1 (#1)

Basic Information

Formula
MnCu2H6Pd
Alex-ID
agm007182786
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
75.71
ų
Cell a
4.7804
Å
Cell b
4.8138
Å
Cell c
4.6153
Å
α angle
64.69
°
β angle
68.45
°
γ angle
52.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu2H6Pd
Mn
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
0.0768
eV/atom
Corrected total energy
-41.3527
eV
Raw total energy
-41.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
1.6667
Total magnetisation
2.5921
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

MnH2 H4Pd Cu

Computed at

2024-01-28 02:41:05.047907

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: agm007182786).

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 agm007182786
data_agm007182786
_cell_length_a     4.78045
_cell_length_b     4.81376
_cell_length_c     4.61530
_cell_angle_alpha  64.69471
_cell_angle_beta   68.44635
_cell_angle_gamma  52.92255
_cell_volume       75.71253
_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
  Mn1 Mn 0.95780 0.98057 0.04199 1.00000
  Cu1 Cu 0.25859 0.28879 0.06913 1.00000
  Cu2 Cu 0.72118 0.81895 0.72516 1.00000
  H1 H 0.60116 0.94917 0.33227 1.00000
  H2 H 0.12172 0.71370 0.77335 1.00000
  H3 H 0.27103 0.08109 0.82589 1.00000
  H4 H 0.81186 0.39413 0.73894 1.00000
  H5 H 0.93925 0.17084 0.29617 1.00000
  H6 H 0.26541 0.55577 0.24750 1.00000
  Pd1 Pd 0.55304 0.55094 0.44361 1.00000
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