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Y2Th(ScRh)2

Alexandria ALEX

Alex-ID: agm019096476 · Space group: C2/m (#12)

Basic Information

Formula
Y2Th(ScRh)2
Alex-ID
agm019096476
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.33
ų
Cell a
6.1959
Å
Cell b
6.1959
Å
Cell c
8.6079
Å
α angle
63.69
°
β angle
116.31
°
γ angle
144.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Th(ScRh)2
Y
2.00 · 28.6%
Th
1.00 · 14.3%
Sc
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.5943
eV/atom
Corrected total energy
-51.8743
eV
Raw total energy
-51.8743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0433
eV
DOS at Fermi level
8.4448
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_75_spg12

Decomposition

YScRh Th

Computed at

2025-05-28 02:37:27

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: agm019096476).

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 agm019096476
data_agm019096476
_cell_length_a     6.19591
_cell_length_b     6.19591
_cell_length_c     8.60794
_cell_angle_alpha  63.68502
_cell_angle_beta   116.31498
_cell_angle_gamma  144.12935
_cell_volume       171.32721
_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
  Y1 Y 0.35193 0.64807 0.20932 1.00000
  Y2 Y 0.64807 0.35193 0.79068 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.12555 0.87445 0.44558 1.00000
  Sc2 Sc 0.87445 0.12555 0.55442 1.00000
  Rh1 Rh 0.66445 0.33555 0.23507 1.00000
  Rh2 Rh 0.33555 0.66445 0.76493 1.00000
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