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TmPu(FeGe)4

Alexandria ALEX

Alex-ID: agm021998199 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TmPu(FeGe)4
Alex-ID
agm021998199
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
160.19
ų
Cell a
3.9536
Å
Cell b
3.9536
Å
Cell c
10.2482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu(FeGe)4
Tm
1.00 · 10.0%
Pu
1.00 · 10.0%
Fe
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.3631
eV/atom
Corrected total energy
-74.7547
eV
Raw total energy
-74.7547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7398
Total magnetisation
-1.6233
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

PuFeGe Tm5Pu5(Fe2Ge5)4 Pu3Fe2Ge7 Tm(Fe2Ge)2

Computed at

2025-02-02 00:56:17

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: agm021998199).

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 agm021998199
data_agm021998199
_cell_length_a     3.95363
_cell_length_b     3.95363
_cell_length_c     10.24823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.19242
_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 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.24873 1.00000
  Fe2 Fe 0.00000 0.50000 0.75127 1.00000
  Fe3 Fe 0.00000 0.50000 0.24873 1.00000
  Fe4 Fe 0.50000 0.00000 0.75127 1.00000
  Ge1 Ge 0.00000 0.00000 0.12447 1.00000
  Ge2 Ge 0.50000 0.50000 0.62776 1.00000
  Ge3 Ge 0.50000 0.50000 0.37224 1.00000
  Ge4 Ge 0.00000 0.00000 0.87553 1.00000
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