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PmScIr

Alexandria ALEX

Alex-ID: agm005644479 · Space group: P-62m (#189)

Basic Information

Formula
PmScIr
Alex-ID
agm005644479
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
409.31
ų
Cell a
7.2592
Å
Cell b
8.5353
Å
Cell c
8.5353
Å
α angle
63.31
°
β angle
64.83
°
γ angle
64.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmScIr
Pm
6.00 · 33.3%
Sc
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.6974
eV/atom
Corrected total energy
-132.2118
eV
Raw total energy
-132.2118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Pm3Sc2Ir3 Pm5Ir2 Sc11Ir4

Computed at

2023-06-18 09:50:51.539505

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: agm005644479).

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 agm005644479
data_agm005644479
_cell_length_a     7.25925
_cell_length_b     8.53532
_cell_length_c     8.53533
_cell_angle_alpha  63.30707
_cell_angle_beta   64.83370
_cell_angle_gamma  64.83369
_cell_volume       409.30535
_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 0.16814 0.04252 0.54252 1.00000
  Pm2 Pm 0.75319 0.95748 0.45748 1.00000
  Pm3 Pm 0.33855 0.74998 0.24998 1.00000
  Pm4 Pm 0.33851 0.25002 0.75002 1.00000
  Pm5 Pm 0.75354 0.45740 0.95740 1.00000
  Pm6 Pm 0.16833 0.54260 0.04260 1.00000
  Sc1 Sc 0.00472 0.00000 1.00000 1.00000
  Sc2 Sc 0.00472 0.50000 0.50000 1.00000
  Sc3 Sc 0.75311 0.37442 0.37431 1.00000
  Sc4 Sc 0.50184 0.62558 0.62569 1.00000
  Sc5 Sc 0.50184 0.12569 0.12558 1.00000
  Sc6 Sc 0.75311 0.87431 0.87442 1.00000
  Ir1 Ir 0.75351 0.24994 0.74994 1.00000
  Ir2 Ir 0.75340 0.75006 0.25006 1.00000
  Ir3 Ir 0.08657 0.16680 0.16660 1.00000
  Ir4 Ir 0.41996 0.83320 0.83340 1.00000
  Ir5 Ir 0.41996 0.33340 0.33320 1.00000
  Ir6 Ir 0.08657 0.66660 0.66680 1.00000
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