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Tm4PuGa15

Alexandria ALEX

Alex-ID: agm055113024 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm4PuGa15
Alex-ID
agm055113024
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
379.93
ų
Cell a
12.2846
Å
Cell b
12.2846
Å
Cell c
12.2846
Å
α angle
28.78
°
β angle
28.78
°
γ angle
28.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4PuGa15
Tm
4.00 · 20.0%
Pu
1.00 · 5.0%
Ga
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.4856
eV/atom
Corrected total energy
-87.3690
eV
Raw total energy
-87.3690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
12.1621
Total magnetisation
5.5522
μB

Additional Information

Prototype ID

AB4C15_0_spg166

Decomposition

TmGa3 PuGa3

Computed at

2024-12-03 04:45:24

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: agm055113024).

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 agm055113024
data_agm055113024
_cell_length_a     12.28463
_cell_length_b     12.28463
_cell_length_c     12.28463
_cell_angle_alpha  28.77874
_cell_angle_beta   28.77874
_cell_angle_gamma  28.77874
_cell_volume       379.93128
_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 0.13045 0.13045 0.13045 1.00000
  Tm2 Tm 0.86955 0.86955 0.86955 1.00000
  Tm3 Tm 0.40041 0.40041 0.40041 1.00000
  Tm4 Tm 0.59959 0.59959 0.59959 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
  Ga4 Ga 0.63530 0.13133 0.63530 1.00000
  Ga5 Ga 0.13133 0.63530 0.63530 1.00000
  Ga6 Ga 0.63530 0.63530 0.13133 1.00000
  Ga7 Ga 0.36470 0.86867 0.36470 1.00000
  Ga8 Ga 0.86867 0.36470 0.36470 1.00000
  Ga9 Ga 0.36470 0.36470 0.86867 1.00000
  Ga10 Ga 0.88158 0.43613 0.88158 1.00000
  Ga11 Ga 0.43613 0.88158 0.88158 1.00000
  Ga12 Ga 0.88158 0.88158 0.43613 1.00000
  Ga13 Ga 0.11842 0.56387 0.11842 1.00000
  Ga14 Ga 0.56387 0.11842 0.11842 1.00000
  Ga15 Ga 0.11842 0.11842 0.56387 1.00000
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