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Mn2Cr5H2

Alexandria ALEX

Alex-ID: agm007145333 · Space group: Imma (#74)

Basic Information

Formula
Mn2Cr5H2
Alex-ID
agm007145333
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
178.50
ų
Cell a
7.2982
Å
Cell b
7.2982
Å
Cell c
7.2982
Å
α angle
137.87
°
β angle
136.14
°
γ angle
62.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr5H2
Mn
4.00 · 22.2%
Cr
10.00 · 55.6%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3259
eV/atom
Formation energy
0.2545
eV/atom
Corrected total energy
-141.2905
eV
Raw total energy
-141.2905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
17.7014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

MnCr15 Mn2H MnCrH2

Computed at

2024-01-27 12:07:30.381948

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: agm007145333).

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 agm007145333
data_agm007145333
_cell_length_a     7.29821
_cell_length_b     7.29821
_cell_length_c     7.29821
_cell_angle_alpha  137.87358
_cell_angle_beta   136.13552
_cell_angle_gamma  62.44193
_cell_volume       178.50119
_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 0.13063 0.13438 0.99625 1.00000
  Mn2 Mn 0.86937 0.86562 0.00375 1.00000
  Mn3 Mn 0.63812 0.63438 0.00375 1.00000
  Mn4 Mn 0.36188 0.36562 0.99625 1.00000
  Cr1 Cr 0.72659 0.22659 0.00000 1.00000
  Cr2 Cr 0.27341 0.27341 0.50000 1.00000
  Cr3 Cr 0.72659 0.72659 0.50000 1.00000
  Cr4 Cr 0.27341 0.77341 0.00000 1.00000
  Cr5 Cr 0.03816 0.63681 0.40135 1.00000
  Cr6 Cr 0.96184 0.36319 0.59865 1.00000
  Cr7 Cr 0.73546 0.13681 0.59865 1.00000
  Cr8 Cr 0.26454 0.86319 0.40135 1.00000
  Cr9 Cr 0.50000 0.00000 0.00000 1.00000
  Cr10 Cr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.30861 0.75000 0.55861 1.00000
  H4 H 0.69139 0.25000 0.44139 1.00000
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