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TmPu2Au3

Alexandria ALEX

Alex-ID: agm034749062 · Space group: P-3m1 (#164)

Basic Information

Formula
TmPu2Au3
Alex-ID
agm034749062
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
141.05
ų
Cell a
5.1158
Å
Cell b
5.1158
Å
Cell c
6.2233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu2Au3
Tm
1.00 · 16.7%
Pu
2.00 · 33.3%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.5438
eV/atom
Corrected total energy
-46.2300
eV
Raw total energy
-46.2300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5235
Total magnetisation
11.5492
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

TmPu4Au5 TmAu2 Pu

Computed at

2025-04-13 17:57:34

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: agm034749062).

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 agm034749062
data_agm034749062
_cell_length_a     5.11577
_cell_length_b     5.11577
_cell_length_c     6.22328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.04983
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.66667 0.33333 0.86453 1.00000
  Pu2 Pu 0.33333 0.66667 0.13547 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.66667 0.33333 0.37601 1.00000
  Au3 Au 0.33333 0.66667 0.62399 1.00000
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