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PuTcIr

Alexandria ALEX

Alex-ID: agm005697395 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PuTcIr
Alex-ID
agm005697395
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
109.09
ų
Cell a
5.0221
Å
Cell b
5.4329
Å
Cell c
5.4329
Å
α angle
60.61
°
β angle
62.47
°
γ angle
62.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTcIr
Pu
2.00 · 33.3%
Tc
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.3093
eV/atom
Corrected total energy
-68.9737
eV
Raw total energy
-68.9737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
16.3992
Total magnetisation
8.8541
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Tc3Ir Pu5Ir3 PuIr

Computed at

2023-06-18 12:35:26.467453

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: agm005697395).

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 agm005697395
data_agm005697395
_cell_length_a     5.02214
_cell_length_b     5.43289
_cell_length_c     5.43289
_cell_angle_alpha  60.61466
_cell_angle_beta   62.47095
_cell_angle_gamma  62.47096
_cell_volume       109.09350
_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
  Pu1 Pu 0.87083 0.37917 0.37917 1.00000
  Pu2 Pu 0.12917 0.62083 0.62083 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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