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Pm6ErIr8

Alexandria ALEX

Alex-ID: agm072197359 · Space group: P-1 (#2)

Basic Information

Formula
Pm6ErIr8
Alex-ID
agm072197359
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
328.78
ų
Cell a
5.4644
Å
Cell b
7.2067
Å
Cell c
8.6484
Å
α angle
85.05
°
β angle
78.63
°
γ angle
80.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6ErIr8
Pm
6.00 · 40.0%
Er
1.00 · 6.7%
Ir
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2091
eV/atom
Formation energy
-0.5093
eV/atom
Corrected total energy
-111.5945
eV
Raw total energy
-111.5945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_571_spg2

Decomposition

Pm2Er2Ir3 Pm5Ir3 PmIr2

Computed at

2024-10-07 03:29:56.680056

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: agm072197359).

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 agm072197359
data_agm072197359
_cell_length_a     5.46441
_cell_length_b     7.20667
_cell_length_c     8.64844
_cell_angle_alpha  85.04573
_cell_angle_beta   78.62826
_cell_angle_gamma  80.47544
_cell_volume       328.77946
_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 0.09753 0.37665 0.67772 1.00000
  Pm2 Pm 0.38009 0.86899 0.15670 1.00000
  Pm3 Pm 0.50552 0.65321 0.79519 1.00000
  Pm4 Pm 0.90247 0.62335 0.32228 1.00000
  Pm5 Pm 0.61991 0.13101 0.84330 1.00000
  Pm6 Pm 0.49448 0.34679 0.20481 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.92738 0.68004 0.95572 1.00000
  Ir2 Ir 0.07262 0.31996 0.04428 1.00000
  Ir3 Ir 0.14959 0.00182 0.86013 1.00000
  Ir4 Ir 0.01280 0.15927 0.35781 1.00000
  Ir5 Ir 0.35225 0.64790 0.45580 1.00000
  Ir6 Ir 0.85041 0.99818 0.13987 1.00000
  Ir7 Ir 0.98720 0.84073 0.64219 1.00000
  Ir8 Ir 0.64775 0.35210 0.54420 1.00000
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