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Mn3(CuH2)2

Alexandria ALEX

Alex-ID: agm007264906 · Space group: C2/m (#12)

Basic Information

Formula
Mn3(CuH2)2
Alex-ID
agm007264906
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
72.44
ų
Cell a
4.6154
Å
Cell b
4.6154
Å
Cell c
6.5713
Å
α angle
73.22
°
β angle
73.22
°
γ angle
32.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(CuH2)2
Mn
3.00 · 33.3%
Cu
2.00 · 22.2%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
0.0633
eV/atom
Corrected total energy
-48.2179
eV
Raw total energy
-48.2179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
4.4592
Total magnetisation
7.8721
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Mn4H3 Cu MnH2

Computed at

2024-05-29 06:23:23.745192

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: agm007264906).

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 agm007264906
data_agm007264906
_cell_length_a     4.61537
_cell_length_b     4.61537
_cell_length_c     6.57127
_cell_angle_alpha  73.22413
_cell_angle_beta   73.22413
_cell_angle_gamma  32.86688
_cell_volume       72.44383
_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 0.69041 0.69041 0.19870 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.30959 0.30959 0.80130 1.00000
  Cu1 Cu 0.62746 0.62746 0.60978 1.00000
  Cu2 Cu 0.37254 0.37254 0.39022 1.00000
  H1 H 0.65332 0.65332 0.93171 1.00000
  H2 H 0.34668 0.34668 0.06829 1.00000
  H3 H 0.04199 0.04199 0.25552 1.00000
  H4 H 0.95801 0.95801 0.74448 1.00000
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