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Pr3TlRh

Alexandria ALEX

Alex-ID: agm005802268 · Space group: Pnma (#62)

Basic Information

Formula
Pr3TlRh
Alex-ID
agm005802268
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
594.95
ų
Cell a
4.8913
Å
Cell b
8.2230
Å
Cell c
14.7919
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3TlRh
Pr
12.00 · 60.0%
Tl
4.00 · 20.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.4516
eV/atom
Corrected total energy
-105.3093
eV
Raw total energy
-105.3092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7701
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_4790_spg62

Decomposition

Pr12TlRh7 Pr5Tl2Rh Pr2TlRh

Computed at

2023-07-05 16:27:35.963982

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: agm005802268).

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 agm005802268
data_agm005802268
_cell_length_a     4.89129
_cell_length_b     8.22301
_cell_length_c     14.79192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       594.94814
_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 0.25000 0.35683 0.51928 1.00000
  Pr2 Pr 0.75000 0.82591 0.21669 1.00000
  Pr3 Pr 0.75000 0.49666 0.89131 1.00000
  Pr4 Pr 0.75000 0.99666 0.60869 1.00000
  Pr5 Pr 0.75000 0.64317 0.48072 1.00000
  Pr6 Pr 0.25000 0.00334 0.39131 1.00000
  Pr7 Pr 0.25000 0.85683 0.98072 1.00000
  Pr8 Pr 0.75000 0.32591 0.28331 1.00000
  Pr9 Pr 0.25000 0.67409 0.71669 1.00000
  Pr10 Pr 0.25000 0.17409 0.78331 1.00000
  Pr11 Pr 0.75000 0.14317 0.01928 1.00000
  Pr12 Pr 0.25000 0.50334 0.10869 1.00000
  Tl1 Tl 0.75000 0.89082 0.82904 1.00000
  Tl2 Tl 0.25000 0.10918 0.17096 1.00000
  Tl3 Tl 0.75000 0.39082 0.67096 1.00000
  Tl4 Tl 0.25000 0.60918 0.32904 1.00000
  Rh1 Rh 0.25000 0.30654 0.95197 1.00000
  Rh2 Rh 0.25000 0.80654 0.54803 1.00000
  Rh3 Rh 0.75000 0.19346 0.45197 1.00000
  Rh4 Rh 0.75000 0.69346 0.04803 1.00000
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