Navigation

HEAS Data Platform · Materials Science Database

MnCo4H7

Alexandria ALEX

Alex-ID: agm007337247 · Space group: C2 (#5)

Basic Information

Formula
MnCo4H7
Alex-ID
agm007337247
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
74.18
ų
Cell a
4.1001
Å
Cell b
4.6899
Å
Cell c
5.0098
Å
α angle
95.99
°
β angle
114.06
°
γ angle
116.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo4H7
Mn
1.00 · 8.3%
Co
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.0044
eV/atom
Corrected total energy
-60.3960
eV
Raw total energy
-60.3960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
9.3341
Total magnetisation
6.6824
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

MnCo3H4 CoH H2

Computed at

2024-03-26 06:53:42.151429

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: agm007337247).

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 agm007337247
data_agm007337247
_cell_length_a     4.10014
_cell_length_b     4.68992
_cell_length_c     5.00978
_cell_angle_alpha  95.99416
_cell_angle_beta   114.05643
_cell_angle_gamma  116.03482
_cell_volume       74.17838
_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 0.99398 0.00015 0.99997 1.00000
  Co1 Co 0.83056 0.48983 0.21074 1.00000
  Co2 Co 0.13121 0.51030 0.78967 1.00000
  Co3 Co 0.62633 0.92339 0.34043 1.00000
  Co4 Co 0.36232 0.07709 0.65988 1.00000
  H1 H 0.89466 0.75403 0.55810 1.00000
  H2 H 0.09893 0.25530 0.46127 1.00000
  H3 H 0.73006 0.50691 0.85569 1.00000
  H4 H 0.36681 0.49327 0.14475 1.00000
  H5 H 0.38132 0.74494 0.53867 1.00000
  H6 H 0.50027 0.99844 0.99944 1.00000
  H7 H 0.58355 0.24635 0.44138 1.00000
Get direct link