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TmPu4Ge5

Alexandria ALEX

Alex-ID: agm003638331 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TmPu4Ge5
Alex-ID
agm003638331
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
208.90
ų
Cell a
3.8133
Å
Cell b
3.8133
Å
Cell c
14.3663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu4Ge5
Tm
1.00 · 10.0%
Pu
4.00 · 40.0%
Ge
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2680
eV/atom
Formation energy
-0.2595
eV/atom
Corrected total energy
-87.4815
eV
Raw total energy
-87.4815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
25.3606
Total magnetisation
11.6085
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

PuGe TmGe

Computed at

2022-05-03 20:17:31.005955

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: agm003638331).

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 agm003638331
data_agm003638331
_cell_length_a     3.81327
_cell_length_b     3.81327
_cell_length_c     14.36628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.90026
_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 0.00000 0.00000 0.21969 1.00000
  Pu2 Pu 0.00000 0.00000 0.42061 1.00000
  Pu3 Pu 0.00000 0.00000 0.57939 1.00000
  Pu4 Pu 0.00000 0.00000 0.78031 1.00000
  Ge1 Ge 0.50000 0.50000 0.10177 1.00000
  Ge2 Ge 0.50000 0.50000 0.31845 1.00000
  Ge3 Ge 0.50000 0.50000 0.50000 1.00000
  Ge4 Ge 0.50000 0.50000 0.68155 1.00000
  Ge5 Ge 0.50000 0.50000 0.89823 1.00000
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