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Y2Th(PRh4)3

Alexandria ALEX

Alex-ID: agm004498641 · Space group: R-3m (#166)

Basic Information

Formula
Y2Th(PRh4)3
Alex-ID
agm004498641
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
301.00
ų
Cell a
6.7406
Å
Cell b
6.7406
Å
Cell c
6.7406
Å
α angle
83.64
°
β angle
83.64
°
γ angle
83.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Th(PRh4)3
Y
2.00 · 11.1%
Th
1.00 · 5.6%
P
3.00 · 16.7%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4161
eV/atom
Formation energy
-0.4322
eV/atom
Corrected total energy
-132.5746
eV
Raw total energy
-132.5746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_106_spg166

Decomposition

Th2PRh6 Y2PRh6 PRh2

Computed at

2022-06-20 22:43:16.009643

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: agm004498641).

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 agm004498641
data_agm004498641
_cell_length_a     6.74062
_cell_length_b     6.74062
_cell_length_c     6.74062
_cell_angle_alpha  83.63904
_cell_angle_beta   83.63904
_cell_angle_gamma  83.63904
_cell_volume       300.99906
_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 0.62654 0.62654 0.62654 1.00000
  Y2 Y 0.37346 0.37346 0.37346 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.36803 0.36803 0.90966 1.00000
  Rh2 Rh 0.81962 0.81962 0.33891 1.00000
  Rh3 Rh 0.33891 0.81962 0.81962 1.00000
  Rh4 Rh 0.90966 0.36803 0.36803 1.00000
  Rh5 Rh 0.81962 0.33891 0.81962 1.00000
  Rh6 Rh 0.36803 0.90966 0.36803 1.00000
  Rh7 Rh 0.63197 0.63197 0.09034 1.00000
  Rh8 Rh 0.18038 0.18038 0.66109 1.00000
  Rh9 Rh 0.66109 0.18038 0.18038 1.00000
  Rh10 Rh 0.09034 0.63197 0.63197 1.00000
  Rh11 Rh 0.18038 0.66109 0.18038 1.00000
  Rh12 Rh 0.63197 0.09034 0.63197 1.00000
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