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MnCoH2

Alexandria ALEX

Alex-ID: agm003620163 · Space group: Pna2_1 (#33)

Basic Information

Formula
MnCoH2
Alex-ID
agm003620163
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
120.57
ų
Cell a
4.2951
Å
Cell b
5.2058
Å
Cell c
5.3925
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCoH2
Mn
4.00 · 25.0%
Co
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.0116
eV/atom
Corrected total energy
-91.2766
eV
Raw total energy
-91.2766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
4.9279
Total magnetisation
16.6173
μB

Additional Information

Prototype ID

ABC2_123_spg33

Decomposition

MnCo3H4 Mn4H3 MnH2

Computed at

2022-04-14 12:26:48.252001

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: agm003620163).

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 agm003620163
data_agm003620163
_cell_length_a     4.29511
_cell_length_b     5.20583
_cell_length_c     5.39245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.57310
_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 0.99789 0.63937 0.37229 1.00000
  Mn2 Mn 0.49789 0.36063 0.62771 1.00000
  Mn3 Mn 0.49789 0.86063 0.87229 1.00000
  Mn4 Mn 0.99789 0.13937 0.12771 1.00000
  Co1 Co 0.98269 0.56480 0.84395 1.00000
  Co2 Co 0.48269 0.93520 0.34395 1.00000
  Co3 Co 0.98269 0.06480 0.65605 1.00000
  Co4 Co 0.48269 0.43520 0.15605 1.00000
  H1 H 0.43504 0.12241 0.09983 1.00000
  H2 H 0.43504 0.62241 0.40017 1.00000
  H3 H 0.93504 0.87759 0.90017 1.00000
  H4 H 0.93504 0.37759 0.59983 1.00000
  H5 H 0.85744 0.45930 0.11303 1.00000
  H6 H 0.35744 0.54070 0.88697 1.00000
  H7 H 0.35744 0.04070 0.61303 1.00000
  H8 H 0.85744 0.95930 0.38697 1.00000
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