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Mn6V2HPd

Alexandria ALEX

Alex-ID: agm007640693 · Space group: P-1 (#2)

Basic Information

Formula
Mn6V2HPd
Alex-ID
agm007640693
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.42
ų
Cell a
4.3509
Å
Cell b
4.8443
Å
Cell c
6.4360
Å
α angle
70.54
°
β angle
73.60
°
γ angle
63.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6V2HPd
Mn
6.00 · 60.0%
V
2.00 · 20.0%
H
1.00 · 10.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3073
eV/atom
Formation energy
0.1376
eV/atom
Corrected total energy
-80.3114
eV
Raw total energy
-80.3114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.3533
Total magnetisation
1.8023
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Mn7Pd9 MnV Mn2H Mn

Computed at

2025-04-29 19:08:50

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: agm007640693).

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 agm007640693
data_agm007640693
_cell_length_a     4.35094
_cell_length_b     4.84432
_cell_length_c     6.43604
_cell_angle_alpha  70.54071
_cell_angle_beta   73.59907
_cell_angle_gamma  63.94921
_cell_volume       113.41942
_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 0.06587 0.26323 0.74587 1.00000
  Mn2 Mn 0.45844 0.77002 0.06176 1.00000
  Mn3 Mn 0.90802 0.29629 0.14585 1.00000
  Mn4 Mn 0.09198 0.70371 0.85415 1.00000
  Mn5 Mn 0.54156 0.22998 0.93824 1.00000
  Mn6 Mn 0.93413 0.73677 0.25413 1.00000
  V1 V 0.72078 0.87126 0.62595 1.00000
  V2 V 0.27922 0.12874 0.37405 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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