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Mn(CuH2)3

Alexandria ALEX

Alex-ID: agm007182775 · Space group: P1 (#1)

Basic Information

Formula
Mn(CuH2)3
Alex-ID
agm007182775
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
77.41
ų
Cell a
4.2985
Å
Cell b
4.6615
Å
Cell c
4.8417
Å
α angle
90.61
°
β angle
111.45
°
γ angle
118.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CuH2)3
Mn
1.00 · 10.0%
Cu
3.00 · 30.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
0.0917
eV/atom
Corrected total energy
-40.1704
eV
Raw total energy
-40.1704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
1.3414
Total magnetisation
1.7812
μB

Additional Information

Prototype ID

AB3C6_1949_spg155

Decomposition

CuH4 Cu MnH2

Computed at

2024-01-28 03:00:37.022618

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: agm007182775).

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 agm007182775
data_agm007182775
_cell_length_a     4.29847
_cell_length_b     4.66146
_cell_length_c     4.84166
_cell_angle_alpha  90.60583
_cell_angle_beta   111.45015
_cell_angle_gamma  118.37203
_cell_volume       77.40862
_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 0.92294 0.94408 0.90811 1.00000
  Cu1 Cu 0.65978 0.96028 0.33086 1.00000
  Cu2 Cu 0.63362 0.32705 0.95771 1.00000
  Cu3 Cu 0.19048 0.56536 0.78938 1.00000
  H1 H 0.78468 0.58130 0.69151 1.00000
  H2 H 0.49263 0.84160 0.61753 1.00000
  H3 H 0.98327 0.23141 0.16313 1.00000
  H4 H 0.84608 0.74469 0.17948 1.00000
  H5 H 0.37016 0.14353 0.19413 1.00000
  H6 H 0.11430 0.15967 0.67211 1.00000
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