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Mn3Rh5C

Alexandria ALEX

Alex-ID: agm072807724 · Space group: Cm (#8)

Basic Information

Formula
Mn3Rh5C
Alex-ID
agm072807724
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.47
ų
Cell a
5.3824
Å
Cell b
5.3824
Å
Cell c
6.5241
Å
α angle
54.15
°
β angle
54.15
°
γ angle
63.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Rh5C
Mn
3.00 · 33.3%
Rh
5.00 · 55.6%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-73.4765
eV
Raw total energy
-73.4765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
10.2900
Total magnetisation
12.0308
μB

Additional Information

Prototype ID

AB3C5_1363_spg8

Decomposition

Mn3Rh13 MnRh C

Computed at

2024-09-23 20:40:09.342962

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: agm072807724).

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 agm072807724
data_agm072807724
_cell_length_a     5.38238
_cell_length_b     5.38238
_cell_length_c     6.52411
_cell_angle_alpha  54.15193
_cell_angle_beta   54.15193
_cell_angle_gamma  63.15751
_cell_volume       122.47341
_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 0.82716 0.82716 0.50410 1.00000
  Mn2 Mn 0.30215 0.30215 0.52203 1.00000
  Mn3 Mn 0.74013 0.74013 0.15369 1.00000
  Rh1 Rh 0.22813 0.22813 0.17701 1.00000
  Rh2 Rh 0.23251 0.73575 0.65925 1.00000
  Rh3 Rh 0.81480 0.30377 0.02337 1.00000
  Rh4 Rh 0.73575 0.23251 0.65925 1.00000
  Rh5 Rh 0.30377 0.81480 0.02337 1.00000
  C1 C 0.52398 0.52398 0.84110 1.00000
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