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Mn(CrH4)2

Alexandria ALEX

Alex-ID: agm007303040 · Space group: C2/m (#12)

Basic Information

Formula
Mn(CrH4)2
Alex-ID
agm007303040
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
67.77
ų
Cell a
4.7757
Å
Cell b
4.7757
Å
Cell c
3.2979
Å
α angle
81.08
°
β angle
81.08
°
γ angle
110.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CrH4)2
Mn
1.00 · 9.1%
Cr
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
0.0944
eV/atom
Corrected total energy
-53.2955
eV
Raw total energy
-53.2955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
3.7381
Total magnetisation
8.8916
μB

Additional Information

Prototype ID

AB2C8_2423_spg2

Decomposition

MnCrH2 CrH H2

Computed at

2024-02-08 04:59:32

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: agm007303040).

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 agm007303040
data_agm007303040
_cell_length_a     4.77570
_cell_length_b     4.77570
_cell_length_c     3.29788
_cell_angle_alpha  81.07719
_cell_angle_beta   81.07719
_cell_angle_gamma  110.54997
_cell_volume       67.76824
_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 0.00000 1.00000
  Cr1 Cr 0.68865 0.31135 0.50000 1.00000
  Cr2 Cr 0.31135 0.68865 0.50000 1.00000
  H1 H 0.93945 0.67838 0.57330 1.00000
  H2 H 0.67838 0.93945 0.57330 1.00000
  H3 H 0.62497 0.62497 0.20241 1.00000
  H4 H 0.23197 0.76803 0.00000 1.00000
  H5 H 0.76803 0.23197 0.00000 1.00000
  H6 H 0.37503 0.37503 0.79759 1.00000
  H7 H 0.32162 0.06055 0.42670 1.00000
  H8 H 0.06055 0.32162 0.42670 1.00000
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