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Mn5BeRh6

Alexandria ALEX

Alex-ID: agm006113099 · Space group: Immm (#71)

Basic Information

Formula
Mn5BeRh6
Alex-ID
agm006113099
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
161.22
ų
Cell a
4.2350
Å
Cell b
7.3287
Å
Cell c
7.3287
Å
α angle
119.86
°
β angle
106.78
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5BeRh6
Be
1.00 · 8.3%
Mn
5.00 · 41.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.2190
eV/atom
Corrected total energy
-96.3101
eV
Raw total energy
-96.3101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
11.9397
Total magnetisation
19.4306
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

MnBe5Rh6 MnRh

Computed at

2023-08-19 08:11:58.165536

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: agm006113099).

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 agm006113099
data_agm006113099
_cell_length_a     4.23495
_cell_length_b     7.32873
_cell_length_c     7.32873
_cell_angle_alpha  119.85544
_cell_angle_beta   106.78487
_cell_angle_gamma  106.78486
_cell_volume       161.21892
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.16641 0.83359 1.00000
  Mn2 Mn 0.00000 0.33517 0.66483 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Mn4 Mn 1.00000 0.66483 0.33517 1.00000
  Mn5 Mn 0.50000 0.83359 0.16641 1.00000
  Rh1 Rh 0.24524 0.08087 0.40939 1.00000
  Rh2 Rh 0.75476 0.59061 0.91913 1.00000
  Rh3 Rh 0.74157 0.24143 0.24143 1.00000
  Rh4 Rh 0.25843 0.75857 0.75857 1.00000
  Rh5 Rh 0.24524 0.40939 0.08087 1.00000
  Rh6 Rh 0.75476 0.91913 0.59061 1.00000
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