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Pm5Zn5Ir2

Alexandria ALEX

Alex-ID: agm005652171 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Zn5Ir2
Alex-ID
agm005652171
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.21
ų
Cell a
4.3208
Å
Cell b
8.1544
Å
Cell c
8.5836
Å
α angle
86.92
°
β angle
75.42
°
γ angle
74.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Zn5Ir2
Pm
5.00 · 41.7%
Zn
5.00 · 41.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.4401
eV/atom
Corrected total energy
-53.1479
eV
Raw total energy
-53.1479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Pm2ZnIr Pm2ZnIr2 PmZn2

Computed at

2023-06-19 14:22:21.587030

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: agm005652171).

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 agm005652171
data_agm005652171
_cell_length_a     4.32083
_cell_length_b     8.15437
_cell_length_c     8.58356
_cell_angle_alpha  86.92081
_cell_angle_beta   75.42231
_cell_angle_gamma  74.63662
_cell_volume       282.20731
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.70456 0.67567 0.91521 1.00000
  Pm3 Pm 0.37761 0.92659 0.31819 1.00000
  Pm4 Pm 0.62239 0.07341 0.68181 1.00000
  Pm5 Pm 0.29544 0.32433 0.08479 1.00000
  Zn1 Zn 0.71582 0.22646 0.34189 1.00000
  Zn2 Zn 0.94414 0.28864 0.82309 1.00000
  Zn3 Zn 0.05586 0.71136 0.17691 1.00000
  Zn4 Zn 0.28418 0.77354 0.65811 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.39222 0.45639 0.75916 1.00000
  Ir2 Ir 0.60778 0.54361 0.24084 1.00000
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