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MnH7(RhAu)2

Alexandria ALEX

Alex-ID: agm006434643 · Space group: Imm2 (#44)

Basic Information

Formula
MnH7(RhAu)2
Alex-ID
agm006434643
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
114.58
ų
Cell a
6.4533
Å
Cell b
6.4533
Å
Cell c
6.4533
Å
α angle
150.42
°
β angle
119.02
°
γ angle
69.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH7(RhAu)2
Mn
1.00 · 8.3%
H
7.00 · 58.3%
Rh
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
0.0442
eV/atom
Corrected total energy
-52.5755
eV
Raw total energy
-52.5755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
2.3626
Total magnetisation
4.4209
μB

Additional Information

Prototype ID

AB2C2D7_517_spg44

Decomposition

MnH2 MnAu4 H6Au H8Rh3

Computed at

2024-02-29 04:26:32.540295

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: agm006434643).

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 agm006434643
data_agm006434643
_cell_length_a     6.45331
_cell_length_b     6.45331
_cell_length_c     6.45331
_cell_angle_alpha  150.42436
_cell_angle_beta   119.01984
_cell_angle_gamma  69.21775
_cell_volume       114.58401
_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 0.18952 0.00000 0.18952 1.00000
  H1 H 0.30607 0.61726 0.68881 1.00000
  H2 H 0.04886 0.21298 0.83588 1.00000
  H3 H 0.38501 0.89509 0.48992 1.00000
  H4 H 0.07155 0.38274 0.68881 1.00000
  H5 H 0.62290 0.78702 0.83588 1.00000
  H6 H 0.59482 0.10491 0.48992 1.00000
  H7 H 0.60296 0.50000 0.10296 1.00000
  Rh1 Rh 0.58051 0.63660 0.94391 1.00000
  Rh2 Rh 0.30731 0.36340 0.94391 1.00000
  Au1 Au 0.02582 0.63041 0.39541 1.00000
  Au2 Au 0.76499 0.36959 0.39541 1.00000
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