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Mn3(H4Rh)2

Alexandria ALEX

Alex-ID: agm006385644 · Space group: P2/m (#10)

Basic Information

Formula
Mn3(H4Rh)2
Alex-ID
agm006385644
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
99.04
ų
Cell a
2.8709
Å
Cell b
4.8881
Å
Cell c
7.2627
Å
α angle
76.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(H4Rh)2
Mn
3.00 · 23.1%
H
8.00 · 61.5%
Rh
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.0340
eV/atom
Corrected total energy
-68.5720
eV
Raw total energy
-68.5720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
3.5105
Total magnetisation
9.8986
μB

Additional Information

Prototype ID

A2B3C8_145_spg65

Decomposition

MnH3Rh2 MnH2 H8Rh3

Computed at

2024-02-29 18:43:50.794793

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: agm006385644).

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 agm006385644
data_agm006385644
_cell_length_a     2.87094
_cell_length_b     4.88806
_cell_length_c     7.26265
_cell_angle_alpha  76.33893
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       99.03589
_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 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.23576 0.81432 1.00000
  Mn3 Mn 0.00000 0.76424 0.18568 1.00000
  H1 H 0.00000 0.14254 0.08802 1.00000
  H2 H 0.00000 0.85746 0.91198 1.00000
  H3 H 0.00000 0.61613 0.66068 1.00000
  H4 H 0.00000 0.38387 0.33932 1.00000
  H5 H 0.50000 0.62730 0.08449 1.00000
  H6 H 0.50000 0.12880 0.67917 1.00000
  H7 H 0.50000 0.87120 0.32083 1.00000
  H8 H 0.50000 0.37270 0.91551 1.00000
  Rh1 Rh 0.50000 0.74088 0.80523 1.00000
  Rh2 Rh 0.50000 0.25912 0.19477 1.00000
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