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Th4PaP5

Alexandria ALEX

Alex-ID: agm006106985 · Space group: I4/m (#87)

Basic Information

Formula
Th4PaP5
Alex-ID
agm006106985
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
244.96
ų
Cell a
5.8134
Å
Cell b
7.1123
Å
Cell c
7.1123
Å
α angle
80.39
°
β angle
65.88
°
γ angle
65.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4PaP5
Th
4.00 · 40.0%
Pa
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.4949
eV/atom
Corrected total energy
-81.1862
eV
Raw total energy
-81.1862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3288
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_593_spg87

Decomposition

PaP ThP

Computed at

2023-10-17 21:04:29

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: agm006106985).

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 agm006106985
data_agm006106985
_cell_length_a     5.81345
_cell_length_b     7.11233
_cell_length_c     7.11233
_cell_angle_alpha  80.38507
_cell_angle_beta   65.87757
_cell_angle_gamma  65.87757
_cell_volume       244.95661
_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
  Th1 Th 0.40417 0.39736 0.79631 1.00000
  Th2 Th 0.80153 0.79631 0.60264 1.00000
  Th3 Th 0.20047 0.20369 0.39736 1.00000
  Th4 Th 0.59784 0.60264 0.20369 1.00000
  Pa1 Pa 0.00121 0.00000 1.00000 1.00000
  P1 P 0.90233 0.39078 0.80647 1.00000
  P2 P 0.29311 0.80647 0.60922 1.00000
  P3 P 0.70880 0.19353 0.39078 1.00000
  P4 P 0.09958 0.60922 0.19353 1.00000
  P5 P 0.50127 0.00000 1.00000 1.00000
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