Navigation

HEAS Data Platform · Materials Science Database

Mn2Cr5H4

Alexandria ALEX

Alex-ID: agm006349799 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cr5H4
Alex-ID
agm006349799
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
88.08
ų
Cell a
6.1039
Å
Cell b
6.1039
Å
Cell c
6.5127
Å
α angle
61.53
°
β angle
118.47
°
γ angle
155.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr5H4
Mn
2.00 · 18.2%
Cr
5.00 · 45.5%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
0.0272
eV/atom
Corrected total energy
-79.1154
eV
Raw total energy
-79.1154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
12.1404
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B4C5_304_spg71

Decomposition

MnCr15 MnCrH2 CrH

Computed at

2025-05-26 22:10:49

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: agm006349799).

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 agm006349799
data_agm006349799
_cell_length_a     6.10389
_cell_length_b     6.10389
_cell_length_c     6.51273
_cell_angle_alpha  61.53123
_cell_angle_beta   118.46877
_cell_angle_gamma  155.42858
_cell_volume       88.07783
_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 0.42216 0.57784 0.05625 1.00000
  Mn2 Mn 0.57784 0.42216 0.94375 1.00000
  Cr1 Cr 0.85937 0.14063 0.67164 1.00000
  Cr2 Cr 0.14063 0.85937 0.32836 1.00000
  Cr3 Cr 0.78905 0.21095 0.20260 1.00000
  Cr4 Cr 0.50000 0.50000 0.50000 1.00000
  Cr5 Cr 0.21095 0.78905 0.79740 1.00000
  H1 H 0.32290 0.67710 0.43454 1.00000
  H2 H 0.97102 0.02898 0.27669 1.00000
  H3 H 0.67710 0.32290 0.56546 1.00000
  H4 H 0.02898 0.97102 0.72331 1.00000
Get direct link