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PmPuTc

Alexandria ALEX

Alex-ID: agm005689202 · Space group: C2/m (#12)

Basic Information

Formula
PmPuTc
Alex-ID
agm005689202
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.51
ų
Cell a
4.1422
Å
Cell b
6.0412
Å
Cell c
6.6496
Å
α angle
77.76
°
β angle
71.85
°
γ angle
69.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPuTc
Pm
2.00 · 33.3%
Pu
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-58.7354
eV
Raw total energy
-58.7354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.6632
Total magnetisation
9.5399
μB

Additional Information

Prototype ID

ABC_7943_spg44

Decomposition

Pm2PuTc2 Pu

Computed at

2023-06-18 13:12:03.095251

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: agm005689202).

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 agm005689202
data_agm005689202
_cell_length_a     4.14223
_cell_length_b     6.04122
_cell_length_c     6.64963
_cell_angle_alpha  77.76247
_cell_angle_beta   71.85255
_cell_angle_gamma  69.95052
_cell_volume       147.50638
_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 0.92522 0.80460 0.34496 1.00000
  Pm2 Pm 0.07478 0.19540 0.65504 1.00000
  Pu1 Pu 0.31015 0.27766 0.10204 1.00000
  Pu2 Pu 0.68985 0.72234 0.89796 1.00000
  Tc1 Tc 0.66120 0.38469 0.29290 1.00000
  Tc2 Tc 0.33880 0.61531 0.70710 1.00000
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