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PmRuI

Alexandria ALEX

Alex-ID: agm070081176 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PmRuI
Alex-ID
agm070081176
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.81
ų
Cell a
4.2314
Å
Cell b
4.2314
Å
Cell c
12.2193
Å
α angle
89.03
°
β angle
89.03
°
γ angle
61.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmRuI
Pm
2.00 · 33.3%
Ru
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.7632
eV/atom
Corrected total energy
-35.7325
eV
Raw total energy
-35.7325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
3.5787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10904_spg164

Decomposition

Pm3RuI3 Ru

Computed at

2024-10-26 02:04:36.553929

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: agm070081176).

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 agm070081176
data_agm070081176
_cell_length_a     4.23139
_cell_length_b     4.23139
_cell_length_c     12.21934
_cell_angle_alpha  89.03492
_cell_angle_beta   89.03492
_cell_angle_gamma  61.26733
_cell_volume       191.80802
_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 0.00546 0.00546 0.83592 1.00000
  Pm2 Pm 0.99454 0.99454 0.16408 1.00000
  Ru1 Ru 0.32205 0.32205 0.99417 1.00000
  Ru2 Ru 0.67795 0.67795 0.00583 1.00000
  I1 I 0.32940 0.32940 0.33912 1.00000
  I2 I 0.67060 0.67060 0.66088 1.00000
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