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MnZn2CuH8

Alexandria ALEX

Alex-ID: agm007257618 · Space group: C2/m (#12)

Basic Information

Formula
MnZn2CuH8
Alex-ID
agm007257618
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.62
ų
Cell a
4.6321
Å
Cell b
4.6321
Å
Cell c
5.3328
Å
α angle
76.42
°
β angle
76.42
°
γ angle
61.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn2CuH8
Mn
1.00 · 8.3%
Zn
2.00 · 16.7%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1576
eV/atom
Formation energy
0.1032
eV/atom
Corrected total energy
-40.5657
eV
Raw total energy
-40.5657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
2.1745
Total magnetisation
1.4533
μB

Additional Information

Prototype ID

ABC2D8_329_spg12

Decomposition

MnH2 Zn8Cu5 MnZn2H5 CuH4

Computed at

2024-02-08 06:59:06

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: agm007257618).

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 agm007257618
data_agm007257618
_cell_length_a     4.63209
_cell_length_b     4.63209
_cell_length_c     5.33284
_cell_angle_alpha  76.41666
_cell_angle_beta   76.41666
_cell_angle_gamma  61.37635
_cell_volume       96.62038
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.32370 0.32370 0.63561 1.00000
  Zn2 Zn 0.67630 0.67630 0.36439 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.21480 0.21480 0.39370 1.00000
  H2 H 0.23695 0.74611 0.72488 1.00000
  H3 H 0.74611 0.23695 0.72488 1.00000
  H4 H 0.78520 0.78520 0.60630 1.00000
  H5 H 0.76305 0.25389 0.27512 1.00000
  H6 H 0.25389 0.76305 0.27512 1.00000
  H7 H 0.20923 0.20923 0.94881 1.00000
  H8 H 0.79077 0.79077 0.05119 1.00000
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