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MnV(H4Ru)2

Alexandria ALEX

Alex-ID: agm007463544 · Space group: C2/m (#12)

Basic Information

Formula
MnV(H4Ru)2
Alex-ID
agm007463544
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.44
ų
Cell a
5.3156
Å
Cell b
5.3156
Å
Cell c
4.4569
Å
α angle
65.48
°
β angle
114.52
°
γ angle
136.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV(H4Ru)2
Mn
1.00 · 8.3%
V
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1638
eV/atom
Formation energy
0.0507
eV/atom
Corrected total energy
-62.1498
eV
Raw total energy
-62.1498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.6860
Total magnetisation
4.3557
μB

Additional Information

Prototype ID

ABC2D8_282_spg2

Decomposition

MnH2 VH2 VH4Ru3 H2

Computed at

2025-04-28 18:39:10

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: agm007463544).

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 agm007463544
data_agm007463544
_cell_length_a     5.31556
_cell_length_b     5.31556
_cell_length_c     4.45691
_cell_angle_alpha  65.48254
_cell_angle_beta   114.51746
_cell_angle_gamma  136.58053
_cell_volume       77.44287
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  H1 H 0.93017 0.06983 0.06752 1.00000
  H2 H 0.71492 0.28508 0.10634 1.00000
  H3 H 0.06983 0.93017 0.93248 1.00000
  H4 H 0.28508 0.71492 0.89366 1.00000
  H5 H 0.13170 0.37614 0.60639 1.00000
  H6 H 0.86830 0.62386 0.39361 1.00000
  H7 H 0.62386 0.86830 0.60639 1.00000
  H8 H 0.37614 0.13170 0.39361 1.00000
  Ru1 Ru 0.25365 0.74635 0.24441 1.00000
  Ru2 Ru 0.74635 0.25365 0.75559 1.00000
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