Navigation

HEAS Data Platform · Materials Science Database

Pm3RuI3

Alexandria ALEX

Alex-ID: agm045261827 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Pm3RuI3
Alex-ID
agm045261827
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
955.53
ų
Cell a
10.7470
Å
Cell b
10.7470
Å
Cell c
10.7470
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3RuI3
Pm
12.00 · 42.9%
Ru
4.00 · 14.3%
I
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.9641
eV/atom
Corrected total energy
-139.7074
eV
Raw total energy
-139.7074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6561
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_888_spg1

Decomposition

Pm3RuI3

Computed at

2024-12-09 14:33:58

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: agm045261827).

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 agm045261827
data_agm045261827
_cell_length_a     10.74704
_cell_length_b     10.74704
_cell_length_c     10.74704
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       955.52987
_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 0.47766 0.22766 0.45531 1.00000
  Pm2 Pm 0.04469 0.27234 0.02234 1.00000
  Pm3 Pm 0.02234 0.47766 0.75000 1.00000
  Pm4 Pm 0.75000 0.02234 0.47766 1.00000
  Pm5 Pm 0.22766 0.45531 0.47766 1.00000
  Pm6 Pm 0.02234 0.04469 0.27234 1.00000
  Pm7 Pm 0.45531 0.47766 0.22766 1.00000
  Pm8 Pm 0.75000 0.22766 0.27234 1.00000
  Pm9 Pm 0.27234 0.02234 0.04469 1.00000
  Pm10 Pm 0.22766 0.27234 0.75000 1.00000
  Pm11 Pm 0.27234 0.75000 0.22766 1.00000
  Pm12 Pm 0.47766 0.75000 0.02234 1.00000
  Ru1 Ru 0.50000 0.00000 0.25000 1.00000
  Ru2 Ru 0.25000 0.50000 0.00000 1.00000
  Ru3 Ru 0.25000 0.25000 0.25000 1.00000
  Ru4 Ru 0.00000 0.25000 0.50000 1.00000
  I1 I 0.99152 0.98305 0.74152 1.00000
  I2 I 0.75848 0.74152 0.25000 1.00000
  I3 I 0.74152 0.99152 0.98305 1.00000
  I4 I 0.25000 0.99152 0.50848 1.00000
  I5 I 0.74152 0.25000 0.75848 1.00000
  I6 I 0.50848 0.25000 0.99152 1.00000
  I7 I 0.25000 0.75848 0.74152 1.00000
  I8 I 0.51695 0.50848 0.75848 1.00000
  I9 I 0.99152 0.50848 0.25000 1.00000
  I10 I 0.50848 0.75848 0.51695 1.00000
  I11 I 0.75848 0.51695 0.50848 1.00000
  I12 I 0.98305 0.74152 0.99152 1.00000
Get direct link