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Pm3(PaIr2)2

Alexandria ALEX

Alex-ID: agm005669031 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(PaIr2)2
Alex-ID
agm005669031
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.30
ų
Cell a
3.9552
Å
Cell b
6.2341
Å
Cell c
9.5256
Å
α angle
98.06
°
β angle
90.00
°
γ angle
108.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(PaIr2)2
Pm
3.00 · 33.3%
Pa
2.00 · 22.2%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.7067
eV/atom
Corrected total energy
-75.0538
eV
Raw total energy
-75.0538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_448_spg12

Decomposition

Pm2PaIr2 PmPaIr2

Computed at

2023-06-27 22:29:18.407724

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: agm005669031).

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 agm005669031
data_agm005669031
_cell_length_a     3.95521
_cell_length_b     6.23412
_cell_length_c     9.52560
_cell_angle_alpha  98.05986
_cell_angle_beta   90.00000
_cell_angle_gamma  108.49506
_cell_volume       220.29666
_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 0.37736 0.75472 0.61670 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.62264 0.24528 0.38330 1.00000
  Pa1 Pa 0.31684 0.63367 0.21835 1.00000
  Pa2 Pa 0.68316 0.36633 0.78165 1.00000
  Ir1 Ir 0.68799 0.37599 0.08057 1.00000
  Ir2 Ir 0.07942 0.15884 0.62116 1.00000
  Ir3 Ir 0.92058 0.84116 0.37884 1.00000
  Ir4 Ir 0.31201 0.62401 0.91943 1.00000
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