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Sc3Ti7Rh4

Alexandria ALEX

Alex-ID: agm010052418 · Space group: C2/m (#12)

Basic Information

Formula
Sc3Ti7Rh4
Alex-ID
agm010052418
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.21
ų
Cell a
8.0443
Å
Cell b
8.0443
Å
Cell c
9.3974
Å
α angle
56.15
°
β angle
56.15
°
γ angle
30.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ti7Rh4
Sc
3.00 · 21.4%
Ti
7.00 · 50.0%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-0.4556
eV/atom
Corrected total energy
-110.0427
eV
Raw total energy
-110.0427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ti2Rh Ti ScRh

Computed at

2024-04-06 14:58:02

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: agm010052418).

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 agm010052418
data_agm010052418
_cell_length_a     8.04425
_cell_length_b     8.04425
_cell_length_c     9.39739
_cell_angle_alpha  56.14693
_cell_angle_beta   56.14693
_cell_angle_gamma  30.53015
_cell_volume       252.20670
_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 0.31136 0.31136 0.18950 1.00000
  Sc2 Sc 0.68864 0.68864 0.81050 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.31082 0.31082 0.53208 1.00000
  Ti2 Ti 0.49296 0.49296 0.80475 1.00000
  Ti3 Ti 0.84114 0.84114 0.92418 1.00000
  Ti4 Ti 0.68918 0.68918 0.46792 1.00000
  Ti5 Ti 0.15886 0.15886 0.07582 1.00000
  Ti6 Ti 0.00000 0.00000 0.00000 1.00000
  Ti7 Ti 0.50704 0.50704 0.19525 1.00000
  Rh1 Rh 0.66461 0.66461 0.21967 1.00000
  Rh2 Rh 0.33539 0.33539 0.78033 1.00000
  Rh3 Rh 0.88843 0.88843 0.34578 1.00000
  Rh4 Rh 0.11157 0.11157 0.65422 1.00000
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