Navigation

HEAS Data Platform · Materials Science Database

MnCrCu2H5

Alexandria ALEX

Alex-ID: agm007140141 · Space group: Immm (#71)

Basic Information

Formula
MnCrCu2H5
Alex-ID
agm007140141
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
67.19
ų
Cell a
3.2250
Å
Cell b
4.4098
Å
Cell c
5.4572
Å
α angle
113.83
°
β angle
107.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrCu2H5
Cr
1.00 · 11.1%
Mn
1.00 · 11.1%
Cu
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2692
eV/atom
Formation energy
0.1974
eV/atom
Corrected total energy
-41.5350
eV
Raw total energy
-41.5350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.1535
Total magnetisation
4.4788
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

MnCrH2 Cu CuH4

Computed at

2024-01-03 15:17:34.344473

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: agm007140141).

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 agm007140141
data_agm007140141
_cell_length_a     3.22505
_cell_length_b     4.40981
_cell_length_c     5.45719
_cell_angle_alpha  113.83079
_cell_angle_beta   107.18667
_cell_angle_gamma  90.00000
_cell_volume       67.18840
_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
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.22240 0.22240 0.44481 1.00000
  Cu2 Cu 0.77760 0.77760 0.55519 1.00000
  H1 H 0.62560 0.85011 0.25120 1.00000
  H2 H 0.37440 0.14989 0.74880 1.00000
  H3 H 0.37440 0.59891 0.74879 1.00000
  H4 H 0.62560 0.40109 0.25121 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
Get direct link