Navigation

HEAS Data Platform · Materials Science Database

Pr3TmRh3

Alexandria ALEX

Alex-ID: agm003545768 · Space group: C2/m (#12)

Basic Information

Formula
Pr3TmRh3
Alex-ID
agm003545768
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.11
ų
Cell a
7.0311
Å
Cell b
7.0311
Å
Cell c
7.1956
Å
α angle
90.54
°
β angle
90.54
°
γ angle
96.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3TmRh3
Pr
6.00 · 42.9%
Tm
2.00 · 14.3%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
-0.5654
eV/atom
Corrected total energy
-89.6705
eV
Raw total energy
-89.6705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
9.5120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Pr3Rh2 TmRh

Computed at

2022-04-04 05:42:54.935668

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: agm003545768).

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 agm003545768
data_agm003545768
_cell_length_a     7.03112
_cell_length_b     7.03112
_cell_length_c     7.19561
_cell_angle_alpha  90.54160
_cell_angle_beta   90.54160
_cell_angle_gamma  96.91207
_cell_volume       353.10593
_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 0.66542 0.66542 0.37278 1.00000
  Pr2 Pr 0.17867 0.82133 0.50000 1.00000
  Pr3 Pr 0.82133 0.17867 0.50000 1.00000
  Pr4 Pr 0.25329 0.74671 0.00000 1.00000
  Pr5 Pr 0.74671 0.25329 0.00000 1.00000
  Pr6 Pr 0.33458 0.33458 0.62722 1.00000
  Tm1 Tm 0.76488 0.76488 0.86945 1.00000
  Tm2 Tm 0.23512 0.23512 0.13055 1.00000
  Rh1 Rh 0.93396 0.93396 0.19232 1.00000
  Rh2 Rh 0.98381 0.50389 0.72321 1.00000
  Rh3 Rh 0.50389 0.98381 0.72321 1.00000
  Rh4 Rh 0.01619 0.49611 0.27679 1.00000
  Rh5 Rh 0.49611 0.01619 0.27679 1.00000
  Rh6 Rh 0.06604 0.06604 0.80768 1.00000
Get direct link