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Pm4ZnIr2

Alexandria ALEX

Alex-ID: agm003459552 · Space group: Cc (#9)

Basic Information

Formula
Pm4ZnIr2
Alex-ID
agm003459552
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
363.22
ų
Cell a
7.2754
Å
Cell b
7.1467
Å
Cell c
8.4685
Å
α angle
107.42
°
β angle
108.02
°
γ angle
106.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ZnIr2
Pm
8.00 · 57.1%
Zn
2.00 · 14.3%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.5193
eV/atom
Corrected total energy
-83.2757
eV
Raw total energy
-83.2757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
11.7107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Pm5Ir2 Pm5Ir3 PmZn2

Computed at

2022-02-20 10:23:14.493284

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: agm003459552).

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 agm003459552
data_agm003459552
_cell_length_a     7.27543
_cell_length_b     7.14669
_cell_length_c     8.46849
_cell_angle_alpha  107.41907
_cell_angle_beta   108.02075
_cell_angle_gamma  106.57433
_cell_volume       363.22398
_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 0.96083 0.20831 0.31396 1.00000
  Pm2 Pm 0.38143 0.46550 0.19501 1.00000
  Pm3 Pm 0.84075 0.60333 0.61607 1.00000
  Pm4 Pm 0.78111 0.17306 0.79393 1.00000
  Pm5 Pm 0.43622 0.02034 0.30449 1.00000
  Pm6 Pm 0.23707 0.12818 0.70592 1.00000
  Pm7 Pm 0.47518 0.73699 0.88394 1.00000
  Pm8 Pm 0.89724 0.64456 0.18658 1.00000
  Zn1 Zn 0.30471 0.71394 0.50829 1.00000
  Zn2 Zn 0.04540 0.95578 0.99174 1.00000
  Ir1 Ir 0.41424 0.39482 0.54669 1.00000
  Ir2 Ir 0.77604 0.90019 0.44418 1.00000
  Ir3 Ir 0.58216 0.20607 0.05576 1.00000
  Ir4 Ir 0.11761 0.59893 0.95344 1.00000
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