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TmPu2Ru3

Alexandria ALEX

Alex-ID: agm005708909 · Space group: Cmmm (#65)

Basic Information

Formula
TmPu2Ru3
Alex-ID
agm005708909
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
110.73
ų
Cell a
7.2977
Å
Cell b
7.2977
Å
Cell c
3.1505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu2Ru3
Tm
1.00 · 16.7%
Pu
2.00 · 33.3%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.4648
eV/atom
Formation energy
0.1796
eV/atom
Corrected total energy
-59.8854
eV
Raw total energy
-59.8854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8184
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Tm2PuRu3 PuRu

Computed at

2023-09-03 04:48:24.809694

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: agm005708909).

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 agm005708909
data_agm005708909
_cell_length_a     7.29768
_cell_length_b     7.29768
_cell_length_c     3.15049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.70511
_cell_volume       110.72593
_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 0.00000 1.00000
  Pu1 Pu 0.66158 0.33842 0.00000 1.00000
  Pu2 Pu 0.33842 0.66158 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.19226 0.80774 0.50000 1.00000
  Ru3 Ru 0.80774 0.19226 0.50000 1.00000
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