Navigation

HEAS Data Platform · Materials Science Database

SrPm5Ir2

Alexandria ALEX

Alex-ID: agm003480751 · Space group: Immm (#71)

Basic Information

Formula
SrPm5Ir2
Alex-ID
agm003480751
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
262.45
ų
Cell a
4.4055
Å
Cell b
8.9746
Å
Cell c
8.9746
Å
α angle
50.21
°
β angle
75.79
°
γ angle
75.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPm5Ir2
Sr
1.00 · 12.5%
Pm
5.00 · 62.5%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.3672
eV/atom
Corrected total energy
-46.1025
eV
Raw total energy
-46.1025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3813
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_206_spg71

Decomposition

Pm5Ir2 Sr

Computed at

2022-02-23 04:15:24.705359

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: agm003480751).

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 agm003480751
data_agm003480751
_cell_length_a     4.40546
_cell_length_b     8.97465
_cell_length_c     8.97465
_cell_angle_alpha  50.20988
_cell_angle_beta   75.79220
_cell_angle_gamma  75.79220
_cell_volume       262.44655
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.66205 0.57513 0.10076 1.00000
  Pm3 Pm 0.33795 0.42487 0.89924 1.00000
  Pm4 Pm 0.33795 0.89924 0.42487 1.00000
  Pm5 Pm 0.66205 0.10076 0.57513 1.00000
  Ir1 Ir 0.81046 0.68954 0.68954 1.00000
  Ir2 Ir 0.18954 0.31046 0.31046 1.00000
Get direct link