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MnCo2Cu2H7

Alexandria ALEX

Alex-ID: agm006433332 · Space group: Imm2 (#44)

Basic Information

Formula
MnCo2Cu2H7
Alex-ID
agm006433332
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
83.46
ų
Cell a
7.2798
Å
Cell b
7.2798
Å
Cell c
7.2798
Å
α angle
152.80
°
β angle
151.69
°
γ angle
39.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo2Cu2H7
Mn
1.00 · 8.3%
Co
2.00 · 16.7%
Cu
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
0.0420
eV/atom
Corrected total energy
-53.9114
eV
Raw total energy
-53.9114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
2.3596
Total magnetisation
4.5581
μB

Additional Information

Prototype ID

AB2C2D7_89_spg8

Decomposition

MnH2 MnCo3H4 Cu CuH4

Computed at

2024-02-29 04:57:57.298545

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: agm006433332).

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 agm006433332
data_agm006433332
_cell_length_a     7.27983
_cell_length_b     7.27983
_cell_length_c     7.27983
_cell_angle_alpha  152.80240
_cell_angle_beta   151.69480
_cell_angle_gamma  39.65780
_cell_volume       83.45657
_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 0.99630 0.00000 0.99630 1.00000
  Co1 Co 0.62442 0.59965 0.02477 1.00000
  Co2 Co 0.42512 0.40035 0.02477 1.00000
  Cu1 Cu 0.26019 0.74250 0.51769 1.00000
  Cu2 Cu 0.77519 0.25750 0.51769 1.00000
  H1 H 0.11419 0.60879 0.50540 1.00000
  H2 H 0.29672 0.27952 0.01720 1.00000
  H3 H 0.43651 0.90176 0.53475 1.00000
  H4 H 0.89661 0.39121 0.50540 1.00000
  H5 H 0.73768 0.72048 0.01720 1.00000
  H6 H 0.63300 0.09824 0.53475 1.00000
  H7 H 0.30376 0.50000 0.80376 1.00000
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