Navigation

HEAS Data Platform · Materials Science Database

MnNbCoH6

Alexandria ALEX

Alex-ID: agm007019110 · Space group: P1 (#1)

Basic Information

Formula
MnNbCoH6
Alex-ID
agm007019110
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.81
ų
Cell a
5.4616
Å
Cell b
5.3927
Å
Cell c
5.4887
Å
α angle
88.16
°
β angle
120.32
°
γ angle
121.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNbCoH6
Mn
2.00 · 11.1%
Nb
2.00 · 11.1%
Co
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.0703
eV/atom
Corrected total energy
-92.8683
eV
Raw total energy
-92.8683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
7.0885
Total magnetisation
5.7712
μB

Additional Information

Prototype ID

ABCD6_212_spg74

Decomposition

MnH2 NbH2 MnCo3H4 H2

Computed at

2025-05-27 19:27:23

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: agm007019110).

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 agm007019110
data_agm007019110
_cell_length_a     5.46160
_cell_length_b     5.39270
_cell_length_c     5.48870
_cell_angle_alpha  88.15863
_cell_angle_beta   120.32048
_cell_angle_gamma  121.57050
_cell_volume       112.81247
_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 0.55370 0.57599 0.49613 1.00000
  Mn2 Mn 0.06263 0.57629 0.99626 1.00000
  Nb1 Nb 0.82164 0.93735 0.12403 1.00000
  Nb2 Nb 0.30810 0.20439 0.87551 1.00000
  Co1 Co 0.99457 0.49388 0.46271 1.00000
  Co2 Co 0.49404 0.02851 0.52822 1.00000
  H1 H 0.14933 0.88393 0.53107 1.00000
  H2 H 0.18616 0.32491 0.12704 1.00000
  H3 H 0.49378 0.80784 0.30021 1.00000
  H4 H 0.16722 0.30589 0.49647 1.00000
  H5 H 0.78513 0.94530 0.72872 1.00000
  H6 H 0.66976 0.16695 0.22136 1.00000
  H7 H 0.77812 0.40998 0.61017 1.00000
  H8 H 0.68698 0.57045 0.87038 1.00000
  H9 H 0.66988 0.17966 0.87668 1.00000
  H10 H 0.68886 0.55442 0.26113 1.00000
  H11 H 0.20589 0.94740 0.15439 1.00000
  H12 H 0.28420 0.58688 0.83952 1.00000
Get direct link