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MnInCoH6

Alexandria ALEX

Alex-ID: agm006875151 · Space group: C2 (#5)

Basic Information

Formula
MnInCoH6
Alex-ID
agm006875151
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
83.10
ų
Cell a
4.5792
Å
Cell b
4.5792
Å
Cell c
4.6785
Å
α angle
87.46
°
β angle
87.46
°
γ angle
121.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnInCoH6
Mn
1.00 · 11.1%
In
1.00 · 11.1%
Co
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
0.0246
eV/atom
Corrected total energy
-38.2797
eV
Raw total energy
-38.2797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
2.2927
Total magnetisation
3.4326
μB

Additional Information

Prototype ID

ABCD6_231_spg5

Decomposition

MnH2 InH10 InH2 MnCo3H4

Computed at

2024-06-24 12:02:33.343725

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: agm006875151).

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 agm006875151
data_agm006875151
_cell_length_a     4.57923
_cell_length_b     4.57923
_cell_length_c     4.67850
_cell_angle_alpha  87.45900
_cell_angle_beta   87.45900
_cell_angle_gamma  121.72102
_cell_volume       83.10349
_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 0.16902 0.83098 0.50000 1.00000
  In1 In 0.00470 0.99530 0.00000 1.00000
  Co1 Co 0.85136 0.14864 0.50000 1.00000
  H1 H 0.51286 0.04862 0.71021 1.00000
  H2 H 0.95138 0.48714 0.28979 1.00000
  H3 H 0.23972 0.25706 0.45544 1.00000
  H4 H 0.54872 0.02707 0.27672 1.00000
  H5 H 0.74294 0.76028 0.54456 1.00000
  H6 H 0.97293 0.45128 0.72328 1.00000
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