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Tm3Pu4PaP8

Alexandria ALEX

Alex-ID: agm050475429 · Space group: R-3m (#166)

Basic Information

Formula
Tm3Pu4PaP8
Alex-ID
agm050475429
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
355.06
ų
Cell a
7.9252
Å
Cell b
7.9252
Å
Cell c
7.9252
Å
α angle
60.39
°
β angle
60.39
°
γ angle
60.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Pu4PaP8
Tm
3.00 · 18.8%
Pu
4.00 · 25.0%
Pa
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.3534
eV/atom
Corrected total energy
-145.1746
eV
Raw total energy
-145.1746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.1019
Total magnetisation
20.8331
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tm2Pu3PaP6 TmPu2P3 TmP

Computed at

2025-03-07 06:49:38

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: agm050475429).

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 agm050475429
data_agm050475429
_cell_length_a     7.92517
_cell_length_b     7.92517
_cell_length_c     7.92517
_cell_angle_alpha  60.38754
_cell_angle_beta   60.38754
_cell_angle_gamma  60.38754
_cell_volume       355.05928
_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 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75051 0.24866 0.24866 1.00000
  P2 P 0.24866 0.75051 0.24866 1.00000
  P3 P 0.24940 0.24940 0.24940 1.00000
  P4 P 0.24866 0.24866 0.75051 1.00000
  P5 P 0.75134 0.75134 0.24949 1.00000
  P6 P 0.75060 0.75060 0.75060 1.00000
  P7 P 0.75134 0.24949 0.75134 1.00000
  P8 P 0.24949 0.75134 0.75134 1.00000
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