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Pr3Sm3Tl2Rh

Alexandria ALEX

Alex-ID: agm033477943 · Space group: P-62m (#189)

Basic Information

Formula
Pr3Sm3Tl2Rh
Alex-ID
agm033477943
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
271.39
ų
Cell a
8.9655
Å
Cell b
8.9655
Å
Cell c
3.8987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm3Tl2Rh
Pr
3.00 · 33.3%
Sm
3.00 · 33.3%
Tl
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.3740
eV/atom
Corrected total energy
-43.9722
eV
Raw total energy
-43.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8692
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Sm4TlRh Pr5Tl3 Pr4TlRh Pr

Computed at

2025-02-06 11:04:50

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: agm033477943).

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 agm033477943
data_agm033477943
_cell_length_a     8.96545
_cell_length_b     8.96545
_cell_length_c     3.89871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       271.39106
_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 0.39987 0.00000 0.00000 1.00000
  Pr2 Pr 0.60013 0.60013 0.00000 1.00000
  Pr3 Pr 0.00000 0.39987 0.00000 1.00000
  Sm1 Sm 0.00000 0.76211 0.50000 1.00000
  Sm2 Sm 0.23789 0.23789 0.50000 1.00000
  Sm3 Sm 0.76211 0.00000 0.50000 1.00000
  Tl1 Tl 0.66667 0.33333 0.50000 1.00000
  Tl2 Tl 0.33333 0.66667 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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