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Pm2Sc12Ir7

Alexandria ALEX

Alex-ID: agm005668384 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pm2Sc12Ir7
Alex-ID
agm005668384
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
445.03
ų
Cell a
4.1326
Å
Cell b
11.1510
Å
Cell c
11.1510
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sc12Ir7
Pm
2.00 · 9.5%
Sc
12.00 · 57.1%
Ir
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.7332
eV/atom
Corrected total energy
-162.9038
eV
Raw total energy
-162.9038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1375
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B7C12_18_spg174

Decomposition

Sc5Ir3 Pm3Sc2Ir3 Sc11Ir4

Computed at

2023-06-21 08:50:58.893298

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: agm005668384).

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 agm005668384
data_agm005668384
_cell_length_a     4.13261
_cell_length_b     11.15105
_cell_length_c     11.15105
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       445.02711
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.66667 0.33333 1.00000
  Sc1 Sc 0.50000 0.89349 0.61422 1.00000
  Sc2 Sc 0.50000 0.72073 0.10651 1.00000
  Sc3 Sc 0.50000 0.38578 0.27927 1.00000
  Sc4 Sc 0.50000 0.23143 0.78593 1.00000
  Sc5 Sc 0.50000 0.55450 0.76857 1.00000
  Sc6 Sc 0.50000 0.21407 0.44550 1.00000
  Sc7 Sc 0.00000 0.05696 0.54018 1.00000
  Sc8 Sc 0.00000 0.48322 0.94304 1.00000
  Sc9 Sc 0.00000 0.45982 0.51678 1.00000
  Sc10 Sc 0.00000 0.77052 0.73494 1.00000
  Sc11 Sc 0.00000 0.96442 0.22948 1.00000
  Sc12 Sc 0.00000 0.26506 0.03558 1.00000
  Ir1 Ir 0.00000 0.33333 0.66667 1.00000
  Ir2 Ir 0.00000 0.03733 0.77618 1.00000
  Ir3 Ir 0.00000 0.73884 0.96267 1.00000
  Ir4 Ir 0.00000 0.22382 0.26116 1.00000
  Ir5 Ir 0.50000 0.62721 0.56067 1.00000
  Ir6 Ir 0.50000 0.93346 0.37279 1.00000
  Ir7 Ir 0.50000 0.43933 0.06654 1.00000
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