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Mn2CuH6Rh

Alexandria ALEX

Alex-ID: agm007406461 · Space group: Cm (#8)

Basic Information

Formula
Mn2CuH6Rh
Alex-ID
agm007406461
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
87.12
ų
Cell a
4.4714
Å
Cell b
4.8532
Å
Cell c
4.8552
Å
α angle
69.49
°
β angle
67.26
°
γ angle
67.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CuH6Rh
Mn
2.00 · 20.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-49.2613
eV
Raw total energy
-49.2613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
2.4285
Total magnetisation
7.8738
μB

Additional Information

Prototype ID

ABC2D6_598_spg1

Decomposition

MnH2 MnH3Rh2 Cu H8Rh3

Computed at

2024-04-17 19:26:04.236542

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: agm007406461).

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 agm007406461
data_agm007406461
_cell_length_a     4.47139
_cell_length_b     4.85315
_cell_length_c     4.85517
_cell_angle_alpha  69.49316
_cell_angle_beta   67.25843
_cell_angle_gamma  67.34352
_cell_volume       87.12262
_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 0.44881 0.34551 0.93489 1.00000
  Mn2 Mn 0.44854 0.84371 0.43669 1.00000
  Cu1 Cu 0.79713 0.74606 0.83601 1.00000
  H1 H 0.78733 0.48049 0.57093 1.00000
  H2 H 0.19267 0.70990 0.80156 1.00000
  H3 H 0.76507 0.04258 0.13328 1.00000
  H4 H 0.50463 0.58210 0.16829 1.00000
  H5 H 0.19676 0.09907 0.19084 1.00000
  H6 H 0.50390 0.07776 0.67311 1.00000
  Rh1 Rh 0.76870 0.26169 0.35247 1.00000
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