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U3P4Ru7

Alexandria ALEX

Alex-ID: agm005697152 · Space group: C2/m (#12)

Basic Information

Formula
U3P4Ru7
Alex-ID
agm005697152
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.87
ų
Cell a
3.9217
Å
Cell b
7.7610
Å
Cell c
8.0048
Å
α angle
70.61
°
β angle
75.82
°
γ angle
75.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3P4Ru7
U
3.00 · 21.4%
P
4.00 · 28.6%
Ru
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7132
eV/atom
Corrected total energy
-130.4196
eV
Raw total energy
-130.4196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
12.3831
Total magnetisation
1.6380
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

U3P4Ru7

Computed at

2023-06-29 17:24:02.627093

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: agm005697152).

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 agm005697152
data_agm005697152
_cell_length_a     3.92171
_cell_length_b     7.76097
_cell_length_c     8.00484
_cell_angle_alpha  70.60919
_cell_angle_beta   75.82060
_cell_angle_gamma  75.36526
_cell_volume       218.87064
_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 0.32519 0.17691 0.17270 1.00000
  U2 U 0.67481 0.82309 0.82730 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  P1 P 0.66143 0.45025 0.22689 1.00000
  P2 P 0.33857 0.54975 0.77311 1.00000
  P3 P 0.88948 0.88369 0.33736 1.00000
  P4 P 0.11052 0.11631 0.66264 1.00000
  Ru1 Ru 0.29847 0.84876 0.55429 1.00000
  Ru2 Ru 0.49578 0.22866 0.77978 1.00000
  Ru3 Ru 0.83494 0.39910 0.93102 1.00000
  Ru4 Ru 0.70153 0.15124 0.44571 1.00000
  Ru5 Ru 0.16506 0.60090 0.06898 1.00000
  Ru6 Ru 0.00000 0.00000 0.00000 1.00000
  Ru7 Ru 0.50422 0.77134 0.22022 1.00000
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