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MnCr2H6Pd

Alexandria ALEX

Alex-ID: agm007189535 · Space group: P-1 (#2)

Basic Information

Formula
MnCr2H6Pd
Alex-ID
agm007189535
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
77.76
ų
Cell a
4.2438
Å
Cell b
4.7412
Å
Cell c
4.9392
Å
α angle
89.46
°
β angle
113.81
°
γ angle
118.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr2H6Pd
Mn
1.00 · 10.0%
Cr
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2035
eV/atom
Formation energy
0.0839
eV/atom
Corrected total energy
-52.2090
eV
Raw total energy
-52.2090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
4.9101
Total magnetisation
4.1013
μB

Additional Information

Prototype ID

ABC2D6_2229_spg12

Decomposition

MnHPd3 H4Pd CrH MnCrH2

Computed at

2024-01-27 23:12:08.765474

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: agm007189535).

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 agm007189535
data_agm007189535
_cell_length_a     4.24383
_cell_length_b     4.74121
_cell_length_c     4.93921
_cell_angle_alpha  89.45811
_cell_angle_beta   113.81134
_cell_angle_gamma  118.54416
_cell_volume       77.76150
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.25543 0.88204 0.58248 1.00000
  Cr2 Cr 0.74457 0.11796 0.41752 1.00000
  H1 H 0.26234 0.73116 0.26396 1.00000
  H2 H 0.46643 0.67876 0.80882 1.00000
  H3 H 0.73766 0.26884 0.73604 1.00000
  H4 H 0.77783 0.77963 0.30956 1.00000
  H5 H 0.53357 0.32124 0.19118 1.00000
  H6 H 0.22217 0.22037 0.69044 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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