Navigation

HEAS Data Platform · Materials Science Database

Mn2Cu2H5

Alexandria ALEX

Alex-ID: agm007252002 · Space group: Cmce (#64)

Basic Information

Formula
Mn2Cu2H5
Alex-ID
agm007252002
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
127.72
ų
Cell a
5.0558
Å
Cell b
5.0558
Å
Cell c
5.4865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cu2H5
Mn
4.00 · 22.2%
Cu
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2189
eV/atom
Formation energy
0.1544
eV/atom
Corrected total energy
-82.9368
eV
Raw total energy
-82.9368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0811
eV
DOS at Fermi level
4.1905
Total magnetisation
9.7222
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

CuH4 Cu MnH2

Computed at

2024-02-09 03:55:58

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: agm007252002).

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 agm007252002
data_agm007252002
_cell_length_a     5.05585
_cell_length_b     5.05585
_cell_length_c     5.48647
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.39370
_cell_volume       127.72350
_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 0.78472 0.21528 0.00000 1.00000
  Mn2 Mn 0.28472 0.71528 0.50000 1.00000
  Mn3 Mn 0.21528 0.78472 0.00000 1.00000
  Mn4 Mn 0.71528 0.28472 0.50000 1.00000
  Cu1 Cu 0.82597 0.82597 0.31928 1.00000
  Cu2 Cu 0.17403 0.17403 0.68072 1.00000
  Cu3 Cu 0.67403 0.67403 0.81928 1.00000
  Cu4 Cu 0.32597 0.32597 0.18072 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  H3 H 0.56492 0.85633 0.07835 1.00000
  H4 H 0.14367 0.43508 0.92165 1.00000
  H5 H 0.64367 0.93508 0.57835 1.00000
  H6 H 0.06492 0.35633 0.42165 1.00000
  H7 H 0.43508 0.14367 0.92165 1.00000
  H8 H 0.85633 0.56492 0.07835 1.00000
  H9 H 0.35633 0.06492 0.42165 1.00000
  H10 H 0.93508 0.64367 0.57835 1.00000
Get direct link