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Pm3ZrIr3

Alexandria ALEX

Alex-ID: agm003545368 · Space group: C2/m (#12)

Basic Information

Formula
Pm3ZrIr3
Alex-ID
agm003545368
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.70
ų
Cell a
7.1182
Å
Cell b
7.1182
Å
Cell c
6.8821
Å
α angle
81.55
°
β angle
81.55
°
γ angle
80.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ZrIr3
Pm
6.00 · 42.9%
Zr
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
-0.5849
eV/atom
Corrected total energy
-106.9549
eV
Raw total energy
-106.9549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
10.0475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_330_spg12

Decomposition

Pm5Ir3 Pm2ZrIr3 ZrIr

Computed at

2022-04-04 12:56:54.951619

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: agm003545368).

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 agm003545368
data_agm003545368
_cell_length_a     7.11816
_cell_length_b     7.11816
_cell_length_c     6.88207
_cell_angle_alpha  81.55412
_cell_angle_beta   81.55412
_cell_angle_gamma  80.73329
_cell_volume       337.69635
_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 0.70986 0.70986 0.50214 1.00000
  Pm2 Pm 0.19715 0.80285 0.50000 1.00000
  Pm3 Pm 0.80285 0.19715 0.50000 1.00000
  Pm4 Pm 0.28797 0.71203 0.00000 1.00000
  Pm5 Pm 0.71203 0.28797 0.00000 1.00000
  Pm6 Pm 0.29014 0.29014 0.49786 1.00000
  Zr1 Zr 0.79532 0.79532 0.95348 1.00000
  Zr2 Zr 0.20468 0.20468 0.04652 1.00000
  Ir1 Ir 0.94841 0.94841 0.20890 1.00000
  Ir2 Ir 0.99976 0.50065 0.77520 1.00000
  Ir3 Ir 0.50065 0.99976 0.77520 1.00000
  Ir4 Ir 0.00024 0.49935 0.22480 1.00000
  Ir5 Ir 0.49935 0.00024 0.22480 1.00000
  Ir6 Ir 0.05159 0.05159 0.79110 1.00000
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