Navigation

HEAS Data Platform · Materials Science Database

MnRh11

Alexandria ALEX

Alex-ID: agm064585504 · Space group: P-1 (#2)

Basic Information

Formula
MnRh11
Alex-ID
agm064585504
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
168.91
ų
Cell a
5.4083
Å
Cell b
6.0691
Å
Cell c
6.0644
Å
α angle
95.84
°
β angle
116.54
°
γ angle
102.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnRh11
Mn
1.00 · 8.3%
Rh
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.0426
eV/atom
Corrected total energy
-90.5468
eV
Raw total energy
-90.5468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
14.1978
Total magnetisation
1.9750
μB

Additional Information

Prototype ID

AB11_69_spg1

Decomposition

Mn3Rh13 Rh

Computed at

2024-09-30 13:44:22.504498

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: agm064585504).

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 agm064585504
data_agm064585504
_cell_length_a     5.40825
_cell_length_b     6.06908
_cell_length_c     6.06440
_cell_angle_alpha  95.83717
_cell_angle_beta   116.54390
_cell_angle_gamma  102.87406
_cell_volume       168.90795
_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 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.49755 0.33027 0.33225 1.00000
  Rh2 Rh 0.50245 0.66973 0.66775 1.00000
  Rh3 Rh 0.75014 0.66672 0.16579 1.00000
  Rh4 Rh 0.24986 0.33328 0.83421 1.00000
  Rh5 Rh 0.75014 0.00021 0.50141 1.00000
  Rh6 Rh 0.24986 0.99979 0.49859 1.00000
  Rh7 Rh 0.00114 0.67006 0.66929 1.00000
  Rh8 Rh 0.99886 0.32994 0.33071 1.00000
  Rh9 Rh 0.24864 0.66707 0.16559 1.00000
  Rh10 Rh 0.50000 0.00000 0.00000 1.00000
  Rh11 Rh 0.75136 0.33293 0.83441 1.00000
Get direct link