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Mn2NiH8Pd3

Alexandria ALEX

Alex-ID: agm006662986 · Space group: P1 (#1)

Basic Information

Formula
Mn2NiH8Pd3
Alex-ID
agm006662986
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
114.38
ų
Cell a
5.2218
Å
Cell b
5.2829
Å
Cell c
5.0454
Å
α angle
108.86
°
β angle
119.72
°
γ angle
80.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2NiH8Pd3
Mn
2.00 · 14.3%
Ni
1.00 · 7.1%
H
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.0769
eV/atom
Corrected total energy
-66.6965
eV
Raw total energy
-66.6965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
4.1225
Total magnetisation
7.6335
μB

Additional Information

Prototype ID

AB2C3D8_709_spg1

Decomposition

MnHPd3 H4Pd MnH2 MnNi4H5

Computed at

2024-03-16 04:33:29.591542

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: agm006662986).

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 agm006662986
data_agm006662986
_cell_length_a     5.22177
_cell_length_b     5.28294
_cell_length_c     5.04537
_cell_angle_alpha  108.85970
_cell_angle_beta   119.72026
_cell_angle_gamma  80.95132
_cell_volume       114.38404
_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 0.89465 0.96936 0.11561 1.00000
  Mn2 Mn 0.22687 0.46173 0.27630 1.00000
  Ni1 Ni 0.22271 0.97128 0.78569 1.00000
  H1 H 0.89938 0.33387 0.22882 1.00000
  H2 H 0.53903 0.84090 0.00405 1.00000
  H3 H 0.56632 0.60046 0.32883 1.00000
  H4 H 0.59000 0.32784 0.59084 1.00000
  H5 H 0.21294 0.09452 0.13588 1.00000
  H6 H 0.91775 0.84921 0.72990 1.00000
  H7 H 0.18860 0.82535 0.42154 1.00000
  H8 H 0.22858 0.30356 0.85716 1.00000
  Pd1 Pd 0.90563 0.47344 0.62319 1.00000
  Pd2 Pd 0.55960 0.47534 0.94559 1.00000
  Pd3 Pd 0.55527 0.96581 0.44928 1.00000
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