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Mn3Cu2H9

Alexandria ALEX

Alex-ID: agm006192548 · Space group: P1 (#1)

Basic Information

Formula
Mn3Cu2H9
Alex-ID
agm006192548
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.82
ų
Cell a
4.4602
Å
Cell b
5.1060
Å
Cell c
5.6134
Å
α angle
121.31
°
β angle
93.68
°
γ angle
113.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cu2H9
Cu
2.00 · 14.3%
Mn
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1643
eV/atom
Formation energy
0.0989
eV/atom
Corrected total energy
-63.6016
eV
Raw total energy
-63.6016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
4.4900
Total magnetisation
7.5904
μB

Additional Information

Prototype ID

A2B3C9_1451_spg1

Decomposition

CuH4 Cu MnH2

Computed at

2024-02-02 03:13:00

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: agm006192548).

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 agm006192548
data_agm006192548
_cell_length_a     4.46023
_cell_length_b     5.10598
_cell_length_c     5.61342
_cell_angle_alpha  121.31474
_cell_angle_beta   93.67890
_cell_angle_gamma  113.61076
_cell_volume       93.82228
_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
  Cu1 Cu 0.33451 0.61953 0.60918 1.00000
  Cu2 Cu 0.72436 0.40649 0.38060 1.00000
  Mn1 Mn 0.33980 0.72348 0.13093 1.00000
  Mn2 Mn 0.00967 0.03109 0.97378 1.00000
  Mn3 Mn 0.59211 0.30363 0.81163 1.00000
  H1 H 0.96164 0.73003 0.05031 1.00000
  H2 H 0.80223 0.04959 0.24416 1.00000
  H3 H 0.35994 0.97033 0.01287 1.00000
  H4 H 0.11260 0.86552 0.64689 1.00000
  H5 H 0.71487 0.96809 0.69259 1.00000
  H6 H 0.39586 0.10095 0.44357 1.00000
  H7 H 0.25806 0.39924 0.76723 1.00000
  H8 H 0.94782 0.39961 0.09974 1.00000
  H9 H 0.44652 0.43242 0.13653 1.00000
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