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Sc5(MnRh)2

Alexandria ALEX

Alex-ID: agm009356036 · Space group: C2/m (#12)

Basic Information

Formula
Sc5(MnRh)2
Alex-ID
agm009356036
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.20
ų
Cell a
7.3150
Å
Cell b
7.3150
Å
Cell c
5.4355
Å
α angle
70.06
°
β angle
70.06
°
γ angle
37.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5(MnRh)2
Sc
5.00 · 55.6%
Mn
2.00 · 22.2%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2609
eV/atom
Formation energy
-0.2562
eV/atom
Corrected total energy
-67.0055
eV
Raw total energy
-67.0055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
7.0659
Total magnetisation
5.1287
μB

Additional Information

Prototype ID

A2B2C5_213_spg12

Decomposition

Sc11Rh4 ScMn2 ScRh

Computed at

2024-07-13 12:14:49.382066

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: agm009356036).

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 agm009356036
data_agm009356036
_cell_length_a     7.31499
_cell_length_b     7.31499
_cell_length_c     5.43548
_cell_angle_alpha  70.05698
_cell_angle_beta   70.05698
_cell_angle_gamma  37.23707
_cell_volume       164.20095
_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
  Sc1 Sc 0.65526 0.65526 0.03293 1.00000
  Sc2 Sc 0.34474 0.34474 0.96707 1.00000
  Sc3 Sc 0.79240 0.79240 0.37295 1.00000
  Sc4 Sc 0.20760 0.20760 0.62705 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.56924 0.56924 0.62201 1.00000
  Mn2 Mn 0.43076 0.43076 0.37799 1.00000
  Rh1 Rh 0.89278 0.89278 0.68271 1.00000
  Rh2 Rh 0.10722 0.10722 0.31729 1.00000
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