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Pr2Sm2ThRh2

Alexandria ALEX

Alex-ID: agm017198627 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Sm2ThRh2
Alex-ID
agm017198627
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.30
ų
Cell a
6.6096
Å
Cell b
6.6096
Å
Cell c
9.1510
Å
α angle
62.97
°
β angle
117.03
°
γ angle
146.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm2ThRh2
Pr
2.00 · 28.6%
Sm
2.00 · 28.6%
Th
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.5119
eV/atom
Corrected total energy
-44.7234
eV
Raw total energy
-44.7234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0798
eV
DOS at Fermi level
8.3337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Pr3Rh Sm7Rh3 Pr ThRh

Computed at

2025-05-28 00:04:30

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: agm017198627).

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 agm017198627
data_agm017198627
_cell_length_a     6.60964
_cell_length_b     6.60964
_cell_length_c     9.15105
_cell_angle_alpha  62.96932
_cell_angle_beta   117.03068
_cell_angle_gamma  146.08112
_cell_volume       196.29803
_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 0.34364 0.65636 0.18748 1.00000
  Pr2 Pr 0.65636 0.34364 0.81252 1.00000
  Sm1 Sm 0.12073 0.87927 0.44730 1.00000
  Sm2 Sm 0.87927 0.12073 0.55270 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.65141 0.34859 0.22573 1.00000
  Rh2 Rh 0.34859 0.65141 0.77427 1.00000
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