Navigation

HEAS Data Platform · Materials Science Database

Pm12YRh7

Alexandria ALEX

Alex-ID: agm003702000 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pm12YRh7
Alex-ID
agm003702000
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
595.71
ų
Cell a
8.9498
Å
Cell b
8.9498
Å
Cell c
8.9498
Å
α angle
107.08
°
β angle
107.08
°
γ angle
107.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12YRh7
Pm
12.00 · 60.0%
Y
1.00 · 5.0%
Rh
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.4841
eV/atom
Corrected total energy
-124.6132
eV
Raw total energy
-124.6132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Pm7Rh3 Pm5Rh3 Y5Rh3

Computed at

2022-04-14 01:59:51.741665

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: agm003702000).

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 agm003702000
data_agm003702000
_cell_length_a     8.94981
_cell_length_b     8.94981
_cell_length_c     8.94981
_cell_angle_alpha  107.08032
_cell_angle_beta   107.08032
_cell_angle_gamma  107.08032
_cell_volume       595.70552
_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 0.92408 0.30773 0.77566 1.00000
  Pm2 Pm 0.69227 0.22434 0.07592 1.00000
  Pm3 Pm 0.46085 0.15647 0.38051 1.00000
  Pm4 Pm 0.84353 0.61949 0.53915 1.00000
  Pm5 Pm 0.22434 0.07592 0.69227 1.00000
  Pm6 Pm 0.61949 0.53915 0.84353 1.00000
  Pm7 Pm 0.38051 0.46085 0.15647 1.00000
  Pm8 Pm 0.77566 0.92408 0.30773 1.00000
  Pm9 Pm 0.15647 0.38051 0.46085 1.00000
  Pm10 Pm 0.53915 0.84353 0.61949 1.00000
  Pm11 Pm 0.30773 0.77566 0.92408 1.00000
  Pm12 Pm 0.07592 0.69227 0.22434 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.96343 0.64651 0.87888 1.00000
  Rh2 Rh 0.35349 0.12112 0.03657 1.00000
  Rh3 Rh 0.12112 0.03657 0.35349 1.00000
  Rh4 Rh 0.50000 0.50000 0.50000 1.00000
  Rh5 Rh 0.87888 0.96343 0.64651 1.00000
  Rh6 Rh 0.64651 0.87888 0.96343 1.00000
  Rh7 Rh 0.03657 0.35349 0.12112 1.00000
Get direct link