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Pr5Te5Rh

Alexandria ALEX

Alex-ID: agm003673620 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Te5Rh
Alex-ID
agm003673620
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.96
ų
Cell a
6.4054
Å
Cell b
7.8224
Å
Cell c
8.8809
Å
α angle
107.24
°
β angle
90.00
°
γ angle
114.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Te5Rh
Pr
5.00 · 45.5%
Te
5.00 · 45.5%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-1.2546
eV/atom
Corrected total energy
-60.7798
eV
Raw total energy
-60.7798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
8.3618
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Pr5Te6 PrTe PrRh2

Computed at

2022-04-09 16:26:28.378620

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: agm003673620).

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 agm003673620
data_agm003673620
_cell_length_a     6.40536
_cell_length_b     7.82241
_cell_length_c     8.88087
_cell_angle_alpha  107.23814
_cell_angle_beta   90.00000
_cell_angle_gamma  114.16864
_cell_volume       383.96102
_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 0.85235 0.70470 0.15029 1.00000
  Pr2 Pr 0.84656 0.69313 0.68632 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.15344 0.30687 0.31368 1.00000
  Pr5 Pr 0.14765 0.29530 0.84971 1.00000
  Te1 Te 0.68204 0.36408 0.33115 1.00000
  Te2 Te 0.66468 0.32937 0.82560 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33532 0.67063 0.17440 1.00000
  Te5 Te 0.31796 0.63592 0.66885 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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