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Pm8Zn2Ir3

Alexandria ALEX

Alex-ID: agm005642485 · Space group: Cmmm (#65)

Basic Information

Formula
Pm8Zn2Ir3
Alex-ID
agm005642485
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
358.44
ų
Cell a
5.0159
Å
Cell b
10.0908
Å
Cell c
8.7000
Å
α angle
125.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Zn2Ir3
Pm
8.00 · 61.5%
Zn
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-0.3636
eV/atom
Corrected total energy
-71.8717
eV
Raw total energy
-71.8717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Pm5Ir2 Pm5Ir3 PmZn2

Computed at

2023-06-16 17:47:23.631474

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: agm005642485).

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 agm005642485
data_agm005642485
_cell_length_a     5.01595
_cell_length_b     10.09078
_cell_length_c     8.70002
_cell_angle_alpha  125.51274
_cell_angle_beta   89.99995
_cell_angle_gamma  90.00000
_cell_volume       358.43881
_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 0.00000 0.61906 0.23650 1.00000
  Pm2 Pm 1.00000 0.38094 0.76350 1.00000
  Pm3 Pm 1.00000 0.12032 0.23920 1.00000
  Pm4 Pm 0.00000 0.87968 0.76080 1.00000
  Pm5 Pm 0.50000 0.63147 0.76281 1.00000
  Pm6 Pm 0.50000 0.13011 0.76289 1.00000
  Pm7 Pm 0.50000 0.86989 0.23711 1.00000
  Pm8 Pm 0.50000 0.36853 0.23719 1.00000
  Zn1 Zn 0.50000 0.25285 0.50587 1.00000
  Zn2 Zn 0.50000 0.74715 0.49413 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.25624 0.00018 1.00000
  Ir3 Ir 0.00000 0.74376 0.99982 1.00000
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