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Mn2VH6Pd

Alexandria ALEX

Alex-ID: agm007965673 · Space group: C2/c (#15)

Basic Information

Formula
Mn2VH6Pd
Alex-ID
agm007965673
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
146.78
ų
Cell a
5.6473
Å
Cell b
5.6473
Å
Cell c
4.7390
Å
α angle
80.70
°
β angle
99.30
°
γ angle
87.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2VH6Pd
Mn
4.00 · 20.0%
V
2.00 · 10.0%
H
12.00 · 60.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-0.0095
eV/atom
Corrected total energy
-104.3682
eV
Raw total energy
-104.3682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
8.2091
Total magnetisation
5.9455
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

MnHPd3 H4Pd MnH2 VH2

Computed at

2025-05-27 20:46:56

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: agm007965673).

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 agm007965673
data_agm007965673
_cell_length_a     5.64732
_cell_length_b     5.64732
_cell_length_c     4.73899
_cell_angle_alpha  80.69971
_cell_angle_beta   99.30029
_cell_angle_gamma  87.35662
_cell_volume       146.78416
_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 0.93697 0.28493 0.15008 1.00000
  Mn2 Mn 0.28493 0.93697 0.34992 1.00000
  Mn3 Mn 0.06303 0.71507 0.84992 1.00000
  Mn4 Mn 0.71507 0.06303 0.65008 1.00000
  V1 V 0.20600 0.20600 0.75000 1.00000
  V2 V 0.79400 0.79400 0.25000 1.00000
  H1 H 0.43562 0.94323 0.70374 1.00000
  H2 H 0.94323 0.43562 0.79626 1.00000
  H3 H 0.56438 0.05677 0.29626 1.00000
  H4 H 0.05677 0.56438 0.20374 1.00000
  H5 H 0.78039 0.07182 0.00587 1.00000
  H6 H 0.07182 0.78039 0.49413 1.00000
  H7 H 0.21961 0.92818 0.99413 1.00000
  H8 H 0.92818 0.21961 0.50587 1.00000
  H9 H 0.50940 0.30412 0.64604 1.00000
  H10 H 0.30412 0.50940 0.85396 1.00000
  H11 H 0.49060 0.69588 0.35396 1.00000
  H12 H 0.69588 0.49060 0.14604 1.00000
  Pd1 Pd 0.59625 0.59625 0.75000 1.00000
  Pd2 Pd 0.40375 0.40375 0.25000 1.00000
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