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TmPu3Ge4

Alexandria ALEX

Alex-ID: agm003550006 · Space group: Immm (#71)

Basic Information

Formula
TmPu3Ge4
Alex-ID
agm003550006
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
197.25
ų
Cell a
3.7454
Å
Cell b
6.5166
Å
Cell c
8.9129
Å
α angle
111.45
°
β angle
102.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu3Ge4
Tm
1.00 · 12.5%
Pu
3.00 · 37.5%
Ge
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1979
eV/atom
Formation energy
-0.3491
eV/atom
Corrected total energy
-68.7296
eV
Raw total energy
-68.7296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
26.4881
Total magnetisation
-5.9262
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

PuGe TmGe

Computed at

2022-03-22 17:40:52.237670

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: agm003550006).

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 agm003550006
data_agm003550006
_cell_length_a     3.74544
_cell_length_b     6.51660
_cell_length_c     8.91290
_cell_angle_alpha  111.44656
_cell_angle_beta   102.12902
_cell_angle_gamma  90.00000
_cell_volume       197.25238
_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 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.20198 0.20209 0.40396 1.00000
  Pu3 Pu 0.79802 0.79791 0.59604 1.00000
  Ge1 Ge 0.37187 0.56661 0.74374 1.00000
  Ge2 Ge 0.62813 0.43339 0.25626 1.00000
  Ge3 Ge 0.62819 0.82301 0.25637 1.00000
  Ge4 Ge 0.37181 0.17699 0.74363 1.00000
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