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Mn2VCoH8

Alexandria ALEX

Alex-ID: agm007621704 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn2VCoH8
Alex-ID
agm007621704
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
70.84
ų
Cell a
4.1423
Å
Cell b
4.1424
Å
Cell c
5.0609
Å
α angle
114.15
°
β angle
114.12
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2VCoH8
Mn
2.00 · 16.7%
V
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.0840
eV/atom
Corrected total energy
-61.5077
eV
Raw total energy
-61.5077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
4.4241
Total magnetisation
4.4404
μB

Additional Information

Prototype ID

ABC2D8_184_spg1

Decomposition

MnCo3H4 H2 VH2 MnH2

Computed at

2024-03-06 00:51:29.972759

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: agm007621704).

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 agm007621704
data_agm007621704
_cell_length_a     4.14230
_cell_length_b     4.14235
_cell_length_c     5.06088
_cell_angle_alpha  114.14783
_cell_angle_beta   114.12261
_cell_angle_gamma  90.01119
_cell_volume       70.84435
_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 0.83318 0.33348 0.50000 1.00000
  Mn2 Mn 0.33349 0.83319 0.50001 1.00000
  V1 V 0.58333 0.58333 0.99999 1.00000
  Co1 Co 0.08334 0.08333 0.00000 1.00000
  H1 H 0.96658 0.44813 0.24789 1.00000
  H2 H 0.71865 0.19995 0.75207 1.00000
  H3 H 0.96666 0.96654 0.24802 1.00000
  H4 H 0.71856 0.71868 0.75198 1.00000
  H5 H 0.20008 0.71854 0.75211 1.00000
  H6 H 0.19999 0.20011 0.75197 1.00000
  H7 H 0.44804 0.96671 0.24794 1.00000
  H8 H 0.44810 0.44799 0.24801 1.00000
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