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Pr2Th2Rh3

Alexandria ALEX

Alex-ID: agm003306010 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Th2Rh3
Alex-ID
agm003306010
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.27
ų
Cell a
4.0971
Å
Cell b
7.0351
Å
Cell c
7.2804
Å
α angle
98.56
°
β angle
90.01
°
γ angle
106.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Th2Rh3
Pr
2.00 · 28.6%
Th
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.6897
eV/atom
Corrected total energy
-51.2948
eV
Raw total energy
-51.2948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_98_spg12

Decomposition

PrThRh2 Pr7Rh3 ThRh

Computed at

2022-02-03 21:40:17.309700

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: agm003306010).

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 agm003306010
data_agm003306010
_cell_length_a     4.09710
_cell_length_b     7.03513
_cell_length_c     7.28043
_cell_angle_alpha  98.56267
_cell_angle_beta   90.01356
_cell_angle_gamma  106.96471
_cell_volume       198.26766
_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
  Pr1 Pr 0.86972 0.74076 0.63272 1.00000
  Pr2 Pr 0.13028 0.25924 0.36728 1.00000
  Th1 Th 0.63012 0.26131 0.89956 1.00000
  Th2 Th 0.36988 0.73869 0.10044 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.76160 0.52167 0.24937 1.00000
  Rh3 Rh 0.23840 0.47833 0.75063 1.00000
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