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Sc6TcRh2Au3

Alexandria ALEX

Alex-ID: agm041761869 · Space group: P2/m (#10)

Basic Information

Formula
Sc6TcRh2Au3
Alex-ID
agm041761869
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
219.46
ų
Cell a
7.4490
Å
Cell b
3.3543
Å
Cell c
9.3470
Å
α angle
90.00
°
β angle
110.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6TcRh2Au3
Sc
6.00 · 50.0%
Tc
1.00 · 8.3%
Rh
2.00 · 16.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7978
eV/atom
Corrected total energy
-82.4638
eV
Raw total energy
-82.4638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
8.0751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_182_spg12

Decomposition

Sc2Au ScTc2 ScRh ScAu

Computed at

2024-12-04 11:00:35

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: agm041761869).

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 agm041761869
data_agm041761869
_cell_length_a     7.44902
_cell_length_b     3.35432
_cell_length_c     9.34705
_cell_angle_alpha  90.00000
_cell_angle_beta   110.00684
_cell_angle_gamma  90.00000
_cell_volume       219.45517
_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 0.32093 0.00000 0.58814 1.00000
  Sc2 Sc 0.65644 0.00000 0.92233 1.00000
  Sc3 Sc 0.67907 0.00000 0.41186 1.00000
  Sc4 Sc 0.98667 0.00000 0.25799 1.00000
  Sc5 Sc 0.01333 0.00000 0.74201 1.00000
  Sc6 Sc 0.34356 0.00000 0.07767 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.33986 0.50000 0.83664 1.00000
  Rh2 Rh 0.66014 0.50000 0.16336 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.32808 0.50000 0.33336 1.00000
  Au3 Au 0.67192 0.50000 0.66664 1.00000
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