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PmY3Rh4

Alexandria ALEX

Alex-ID: agm022115481 · Space group: R-3m (#166)

Basic Information

Formula
PmY3Rh4
Alex-ID
agm022115481
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.41
ų
Cell a
4.8883
Å
Cell b
4.8883
Å
Cell c
8.4856
Å
α angle
73.18
°
β angle
106.82
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY3Rh4
Pm
1.00 · 12.5%
Y
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.8053
eV/atom
Corrected total energy
-59.9877
eV
Raw total energy
-59.9877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.7899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

YRh PmRh

Computed at

2025-03-07 21:22:52

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: agm022115481).

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 agm022115481
data_agm022115481
_cell_length_a     4.88834
_cell_length_b     4.88834
_cell_length_c     8.48557
_cell_angle_alpha  73.17879
_cell_angle_beta   106.82121
_cell_angle_gamma  120.06320
_cell_volume       165.41120
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.25112 0.74888 0.75313 1.00000
  Y3 Y 0.74888 0.25112 0.24687 1.00000
  Rh1 Rh 0.87619 0.12381 0.62818 1.00000
  Rh2 Rh 0.62602 0.37398 0.87770 1.00000
  Rh3 Rh 0.12381 0.87619 0.37182 1.00000
  Rh4 Rh 0.37398 0.62602 0.12230 1.00000
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