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MnCo2H5

Alexandria ALEX

Alex-ID: agm006442909 · Space group: Imm2 (#44)

Basic Information

Formula
MnCo2H5
Alex-ID
agm006442909
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
48.69
ų
Cell a
2.8276
Å
Cell b
3.9758
Å
Cell c
4.9701
Å
α angle
113.67
°
β angle
106.42
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo2H5
Mn
1.00 · 12.5%
Co
2.00 · 25.0%
H
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.0316
eV/atom
Corrected total energy
-39.8686
eV
Raw total energy
-39.8686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
2.5515
Total magnetisation
4.5593
μB

Additional Information

Prototype ID

AB2C5_107_spg42

Decomposition

MnCo3H4 H2 MnH2

Computed at

2024-02-28 01:01:54.037480

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: agm006442909).

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 agm006442909
data_agm006442909
_cell_length_a     2.82764
_cell_length_b     3.97575
_cell_length_c     4.97014
_cell_angle_alpha  113.66795
_cell_angle_beta   106.41920
_cell_angle_gamma  89.92100
_cell_volume       48.68644
_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 0.03422 0.03715 0.09724 1.00000
  Co1 Co 0.70340 0.70468 0.43352 1.00000
  Co2 Co 0.36577 0.36831 0.76039 1.00000
  H1 H 0.85859 0.60329 0.74637 1.00000
  H2 H 0.53490 0.74008 0.09724 1.00000
  H3 H 0.20939 0.95371 0.44699 1.00000
  H4 H 0.20325 0.46360 0.43207 1.00000
  H5 H 0.86748 0.12918 0.76320 1.00000
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