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Sc2MnRh3

Alexandria ALEX

Alex-ID: agm032893178 · Space group: P-3m1 (#164)

Basic Information

Formula
Sc2MnRh3
Alex-ID
agm032893178
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
190.79
ų
Cell a
4.4751
Å
Cell b
4.4751
Å
Cell c
11.0004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2MnRh3
Sc
4.00 · 33.3%
Mn
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.7640
eV/atom
Corrected total energy
-96.9414
eV
Raw total energy
-96.9414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7223
Total magnetisation
9.0257
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Sc2MnRh3

Computed at

2024-12-06 04:30:26

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: agm032893178).

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 agm032893178
data_agm032893178
_cell_length_a     4.47513
_cell_length_b     4.47513
_cell_length_c     11.00041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       190.78788
_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 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.33333 0.66667 0.17643 1.00000
  Sc3 Sc 0.66667 0.33333 0.82357 1.00000
  Sc4 Sc 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.33333 0.66667 0.66437 1.00000
  Mn2 Mn 0.66667 0.33333 0.33563 1.00000
  Rh1 Rh 0.33333 0.66667 0.41893 1.00000
  Rh2 Rh 0.66667 0.33333 0.08564 1.00000
  Rh3 Rh 0.00000 0.00000 0.74744 1.00000
  Rh4 Rh 0.00000 0.00000 0.25256 1.00000
  Rh5 Rh 0.33333 0.66667 0.91436 1.00000
  Rh6 Rh 0.66667 0.33333 0.58107 1.00000
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