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TmPu5Pb6

Alexandria ALEX

Alex-ID: agm006116891 · Space group: Cmmm (#65)

Basic Information

Formula
TmPu5Pb6
Alex-ID
agm006116891
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
336.27
ų
Cell a
4.9456
Å
Cell b
9.1475
Å
Cell c
7.8336
Å
α angle
90.00
°
β angle
71.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu5Pb6
Pb
6.00 · 50.0%
Tm
1.00 · 8.3%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.1654
eV/atom
Corrected total energy
-100.3662
eV
Raw total energy
-100.3662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
49.4774
Total magnetisation
-18.3847
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PuPb TmPb

Computed at

2023-09-11 18:46:35.311667

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: agm006116891).

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 agm006116891
data_agm006116891
_cell_length_a     4.94562
_cell_length_b     9.14754
_cell_length_c     7.83358
_cell_angle_alpha  90.00008
_cell_angle_beta   71.59885
_cell_angle_gamma  90.00028
_cell_volume       336.27284
_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
  Pb1 Pb 0.83594 0.75190 0.32812 1.00000
  Pb2 Pb 0.83594 0.24810 0.32812 1.00000
  Pb3 Pb 0.50000 0.24861 0.00000 1.00000
  Pb4 Pb 0.50000 0.75139 1.00000 1.00000
  Pb5 Pb 0.16406 0.75190 0.67188 1.00000
  Pb6 Pb 0.16406 0.24810 0.67188 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.67313 0.50000 0.65373 1.00000
  Pu2 Pu 0.32966 0.00000 0.34068 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.67034 1.00000 0.65932 1.00000
  Pu5 Pu 0.32687 0.50000 0.34627 1.00000
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