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UTaP2Ru5

Alexandria ALEX

Alex-ID: agm005170144 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
UTaP2Ru5
Alex-ID
agm005170144
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
136.99
ų
Cell a
4.0224
Å
Cell b
4.0224
Å
Cell c
8.4671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTaP2Ru5
U
1.00 · 11.1%
Ta
1.00 · 11.1%
P
2.00 · 22.2%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.5995
eV/atom
Corrected total energy
-85.7352
eV
Raw total energy
-85.7352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3022
Total magnetisation
1.0109
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

U2P2Ru5 U3P4Ru7 Ta3Ru5 U6P19Ru30

Computed at

2023-01-17 21:12:17.340360

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: agm005170144).

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 agm005170144
data_agm005170144
_cell_length_a     4.02237
_cell_length_b     4.02237
_cell_length_c     8.46713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.99361
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.13584 1.00000
  P2 P 0.50000 0.50000 0.86416 1.00000
  Ru1 Ru 0.00000 0.50000 0.27108 1.00000
  Ru2 Ru 0.50000 0.00000 0.27108 1.00000
  Ru3 Ru 0.00000 0.50000 0.72892 1.00000
  Ru4 Ru 0.50000 0.00000 0.72892 1.00000
  Ru5 Ru 0.50000 0.50000 0.50000 1.00000
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