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PmUIr2

Alexandria ALEX

Alex-ID: agm005687046 · Space group: P2_1/m (#11)

Basic Information

Formula
PmUIr2
Alex-ID
agm005687046
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
175.29
ų
Cell a
4.2397
Å
Cell b
5.7445
Å
Cell c
7.6285
Å
α angle
109.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmUIr2
Pm
2.00 · 25.0%
U
2.00 · 25.0%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6473
eV/atom
Corrected total energy
-72.7001
eV
Raw total energy
-72.7001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
12.8722
Total magnetisation
2.6518
μB

Additional Information

Prototype ID

ABC2_961_spg11

Decomposition

PmUIr2

Computed at

2023-07-13 08:11:17.040536

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: agm005687046).

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 agm005687046
data_agm005687046
_cell_length_a     4.23970
_cell_length_b     5.74445
_cell_length_c     7.62848
_cell_angle_alpha  109.35875
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.28561
_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 0.25000 0.27244 0.06608 1.00000
  Pm2 Pm 0.75000 0.72756 0.93392 1.00000
  U1 U 0.75000 0.71403 0.42617 1.00000
  U2 U 0.25000 0.28597 0.57383 1.00000
  Ir1 Ir 0.25000 0.82952 0.24263 1.00000
  Ir2 Ir 0.75000 0.17048 0.75737 1.00000
  Ir3 Ir 0.75000 0.20431 0.33164 1.00000
  Ir4 Ir 0.25000 0.79569 0.66836 1.00000
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