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Pm8YIr4

Alexandria ALEX

Alex-ID: agm098064645 · Space group: Cm (#8)

Basic Information

Formula
Pm8YIr4
Alex-ID
agm098064645
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
374.65
ų
Cell a
3.9751
Å
Cell b
12.0733
Å
Cell c
9.6554
Å
α angle
55.59
°
β angle
90.02
°
γ angle
80.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8YIr4
Pm
8.00 · 61.5%
Y
1.00 · 7.7%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
-0.4510
eV/atom
Corrected total energy
-85.7748
eV
Raw total energy
-85.7748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_657_spg1

Decomposition

Pm5Ir2 Pm5Ir3 Y5Ir3

Computed at

2025-06-19 20:47:43

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: agm098064645).

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 agm098064645
data_agm098064645
_cell_length_a     3.97513
_cell_length_b     12.07332
_cell_length_c     9.65536
_cell_angle_alpha  55.58704
_cell_angle_beta   90.02186
_cell_angle_gamma  80.56635
_cell_volume       374.64907
_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 0.45056 0.09692 0.22885 1.00000
  Pm2 Pm 0.68882 0.62340 0.11365 1.00000
  Pm3 Pm 0.17223 0.65511 0.74658 1.00000
  Pm4 Pm 0.28368 0.43068 0.55072 1.00000
  Pm5 Pm 0.10127 0.79877 0.30597 1.00000
  Pm6 Pm 0.87354 0.25186 0.38935 1.00000
  Pm7 Pm 0.81933 0.36008 0.92907 1.00000
  Pm8 Pm 0.53621 0.92627 0.68952 1.00000
  Y1 Y 0.48046 0.04562 0.91451 1.00000
  Ir1 Ir 0.07538 0.85226 0.97079 1.00000
  Ir2 Ir 0.29528 0.40828 0.12230 1.00000
  Ir3 Ir 0.70601 0.58701 0.57647 1.00000
  Ir4 Ir 0.01724 0.96376 0.46222 1.00000
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