Navigation

HEAS Data Platform · Materials Science Database

Mn3H4Rh3

Alexandria ALEX

Alex-ID: agm006363000 · Space group: C2/m (#12)

Basic Information

Formula
Mn3H4Rh3
Alex-ID
agm006363000
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.73
ų
Cell a
5.0149
Å
Cell b
5.0149
Å
Cell c
5.2606
Å
α angle
64.83
°
β angle
64.83
°
γ angle
65.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3H4Rh3
Mn
3.00 · 30.0%
H
4.00 · 40.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
-0.0145
eV/atom
Corrected total energy
-62.6672
eV
Raw total energy
-62.6672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
6.0679
Total magnetisation
12.5013
μB

Additional Information

Prototype ID

A3B3C4_40_spg5

Decomposition

MnH3Rh2 Mn4H3 MnRh

Computed at

2024-02-24 11:25:21

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: agm006363000).

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 agm006363000
data_agm006363000
_cell_length_a     5.01487
_cell_length_b     5.01487
_cell_length_c     5.26059
_cell_angle_alpha  64.83228
_cell_angle_beta   64.83228
_cell_angle_gamma  65.29826
_cell_volume       103.73478
_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 0.99810 0.80306 0.31419 1.00000
  Mn2 Mn 0.19694 0.00190 0.68581 1.00000
  Mn3 Mn 0.59798 0.40202 0.00000 1.00000
  H1 H 0.55391 0.80429 0.37792 1.00000
  H2 H 0.64274 0.99783 0.62495 1.00000
  H3 H 0.00217 0.35726 0.37505 1.00000
  H4 H 0.19571 0.44609 0.62208 1.00000
  Rh1 Rh 0.59679 0.90197 0.00165 1.00000
  Rh2 Rh 0.59936 0.40064 0.50000 1.00000
  Rh3 Rh 0.09803 0.40321 0.99835 1.00000
Get direct link