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MnCuH5Rh2

Alexandria ALEX

Alex-ID: agm007140187 · Space group: Pm (#6)

Basic Information

Formula
MnCuH5Rh2
Alex-ID
agm007140187
Elements
4
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
71.39
ų
Cell a
2.9405
Å
Cell b
4.9455
Å
Cell c
4.9164
Å
α angle
93.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCuH5Rh2
Mn
1.00 · 11.1%
Cu
1.00 · 11.1%
H
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.0277
eV/atom
Corrected total energy
-44.4808
eV
Raw total energy
-44.4808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
2.8003
Total magnetisation
3.8957
μB

Additional Information

Prototype ID

ABC2D5_778_spg6

Decomposition

MnH2 MnH3Rh2 Cu H8Rh3

Computed at

2024-03-21 06:12:25

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: agm007140187).

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 agm007140187
data_agm007140187
_cell_length_a     2.94051
_cell_length_b     4.94551
_cell_length_c     4.91644
_cell_angle_alpha  93.14210
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00081
_cell_volume       71.38904
_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 0.83334 0.07864 0.33055 1.00000
  Cu1 Cu 0.33334 0.88418 0.83260 1.00000
  H1 H 0.83333 0.73768 0.51856 1.00000
  H2 H 0.33334 0.29368 0.56188 1.00000
  H3 H 0.33334 0.56162 0.96372 1.00000
  H4 H 0.83332 0.42794 0.18867 1.00000
  H5 H 0.83333 0.05043 0.94957 1.00000
  Rh1 Rh 0.33333 0.59776 0.33953 1.00000
  Rh2 Rh 0.83334 0.36808 0.81491 1.00000
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