MnCr(H2Ru)2

Alexandria ALEX

Alex-ID: agm007467090 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

MnCr(H2Ru)2

Alex-ID

agm007467090

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

66.71

Å³

Cell a

4.1080

Cell b

4.1080

Cell c

4.8975

α angle

65.38

β angle

65.38

γ angle

90.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnCr(H2Ru)2

1.00 · 12.5%

4.00 · 50.0%

2.00 · 25.0%

Energy & Stability

Energy above hull

0.1128

eV/atom

Formation energy

0.0357

eV/atom

Corrected total energy

-50.0182

Raw total energy

-50.0182

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0221

DOS at Fermi level

2.8532

Total magnetisation

1.2568

μB

Additional Information

Prototype ID

ABC2D4_933_spg8

Decomposition

Mn(H4Ru)2 CrH2Ru Mn2H3Ru Ru

Computed at

2024-02-08 07:49:47

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: agm007467090).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007467090
data_agm007467090
_cell_length_a     4.10805
_cell_length_b     4.10805
_cell_length_c     4.89753
_cell_angle_alpha  65.37881
_cell_angle_beta   65.37881
_cell_angle_gamma  90.24062
_cell_volume       66.70635
_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 0.95430 0.95430 0.01085 1.00000
  Cr1 Cr 0.50099 0.50099 0.00831 1.00000
  H1 H 0.33644 0.33644 0.79093 1.00000
  H2 H 0.07333 0.59532 0.27633 1.00000
  H3 H 0.59532 0.07333 0.27633 1.00000
  H4 H 0.11669 0.11669 0.54774 1.00000
  Ru1 Ru 0.70426 0.20153 0.53976 1.00000
  Ru2 Ru 0.20153 0.70426 0.53976 1.00000

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