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ScMn2Rh3

Alexandria ALEX

Alex-ID: agm017677039 · Space group: Cmmm (#65)

Basic Information

Formula
ScMn2Rh3
Alex-ID
agm017677039
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
179.85
ų
Cell a
6.9878
Å
Cell b
6.9878
Å
Cell c
6.1395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMn2Rh3
Sc
2.00 · 16.7%
Mn
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.4611
eV/atom
Corrected total energy
-98.9829
eV
Raw total energy
-98.9829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
10.5018
Total magnetisation
17.5642
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

Sc2MnRh3 MnRh

Computed at

2025-03-07 12:07:41

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: agm017677039).

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 agm017677039
data_agm017677039
_cell_length_a     6.98779
_cell_length_b     6.98779
_cell_length_c     6.13947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13507
_cell_volume       179.85056
_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 0.33731 0.66269 0.50000 1.00000
  Sc2 Sc 0.66269 0.33731 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.33190 0.66810 0.00000 1.00000
  Mn4 Mn 0.66810 0.33190 0.00000 1.00000
  Rh1 Rh 0.83509 0.16491 0.24220 1.00000
  Rh2 Rh 0.50000 0.50000 0.75898 1.00000
  Rh3 Rh 0.16491 0.83509 0.75780 1.00000
  Rh4 Rh 0.83509 0.16491 0.75780 1.00000
  Rh5 Rh 0.16491 0.83509 0.24220 1.00000
  Rh6 Rh 0.50000 0.50000 0.24102 1.00000
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