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UTcP2Ru5

Alexandria ALEX

Alex-ID: agm005148548 · Space group: P4/mmm (#123)

Basic Information

Formula
UTcP2Ru5
Alex-ID
agm005148548
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
159.67
ų
Cell a
3.8495
Å
Cell b
3.8495
Å
Cell c
10.7750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTcP2Ru5
U
1.00 · 11.1%
Tc
1.00 · 11.1%
P
2.00 · 22.2%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7665
eV/atom
Formation energy
0.2432
eV/atom
Corrected total energy
-76.6643
eV
Raw total energy
-76.6643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
15.5323
Total magnetisation
1.8053
μB

Additional Information

Prototype ID

ABC2D5_212_spg123

Decomposition

TcRu U2P2Ru5 U6P19Ru30 URu3

Computed at

2023-03-26 15:24:32.289196

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: agm005148548).

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 agm005148548
data_agm005148548
_cell_length_a     3.84948
_cell_length_b     3.84948
_cell_length_c     10.77496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.66895
_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 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.71349 1.00000
  P2 P 0.00000 0.00000 0.28651 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.84014 1.00000
  Ru3 Ru 0.50000 0.00000 0.15986 1.00000
  Ru4 Ru 0.00000 0.50000 0.15986 1.00000
  Ru5 Ru 0.50000 0.00000 0.84014 1.00000
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