Navigation

HEAS Data Platform · Materials Science Database

TmPu(PaP2)2

Alexandria ALEX

Alex-ID: agm040736470 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
TmPu(PaP2)2
Alex-ID
agm040736470
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
176.56
ų
Cell a
6.8728
Å
Cell b
6.8728
Å
Cell c
6.8728
Å
α angle
131.84
°
β angle
131.84
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu(PaP2)2
Tm
1.00 · 12.5%
Pu
1.00 · 12.5%
Pa
2.00 · 25.0%
P
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-1.3536
eV/atom
Corrected total energy
-70.2693
eV
Raw total energy
-70.2693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
12.7720
Total magnetisation
5.1758
μB

Additional Information

Prototype ID

ABC2D4_934_spg1

Decomposition

PuPa3P4 Pu3Pa5P8 Tm5PaP6

Computed at

2025-07-01 07:53:00

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: agm040736470).

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 agm040736470
data_agm040736470
_cell_length_a     6.87283
_cell_length_b     6.87283
_cell_length_c     6.87283
_cell_angle_alpha  131.84056
_cell_angle_beta   131.84056
_cell_angle_gamma  70.48095
_cell_volume       176.55676
_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 0.75000 0.25000 0.50000 1.00000
  Pa1 Pa 0.25000 0.75000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00134 0.50134 0.50000 1.00000
  P2 P 0.49866 0.99866 0.50000 1.00000
  P3 P 0.75028 0.75028 0.00000 1.00000
  P4 P 0.24972 0.24972 0.00000 1.00000
Get direct link