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U2As7Ru12

Alexandria ALEX

Alex-ID: agm005662954 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
U2As7Ru12
Alex-ID
agm005662954
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
330.48
ų
Cell a
3.9093
Å
Cell b
9.8800
Å
Cell c
9.8800
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2As7Ru12
U
2.00 · 9.5%
As
7.00 · 33.3%
Ru
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.3209
eV/atom
Corrected total energy
-173.1719
eV
Raw total energy
-173.1719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.4045
Total magnetisation
2.1667
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

U(As2Ru3)2 U4As6Ru7 Ru

Computed at

2023-06-21 06:14:56.463965

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: agm005662954).

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 agm005662954
data_agm005662954
_cell_length_a     3.90930
_cell_length_b     9.87996
_cell_length_c     9.87996
_cell_angle_alpha  119.99983
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.47686
_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 0.00000 0.00000 1.00000
  U2 U 0.00000 0.66667 0.33333 1.00000
  As1 As 0.00000 0.33333 0.66667 1.00000
  As2 As 0.00000 0.04199 0.77938 1.00000
  As3 As 0.00000 0.73739 0.95801 1.00000
  As4 As 0.00000 0.22062 0.26261 1.00000
  As5 As 0.50000 0.62503 0.55559 1.00000
  As6 As 0.50000 0.93055 0.37497 1.00000
  As7 As 0.50000 0.44441 0.06945 1.00000
  Ru1 Ru 0.50000 0.88748 0.60109 1.00000
  Ru2 Ru 0.50000 0.71361 0.11252 1.00000
  Ru3 Ru 0.50000 0.39891 0.28639 1.00000
  Ru4 Ru 0.50000 0.22309 0.79665 1.00000
  Ru5 Ru 0.50000 0.57356 0.77691 1.00000
  Ru6 Ru 0.50000 0.20335 0.42644 1.00000
  Ru7 Ru 0.00000 0.06007 0.54287 1.00000
  Ru8 Ru 0.00000 0.48281 0.93993 1.00000
  Ru9 Ru 0.00000 0.45713 0.51720 1.00000
  Ru10 Ru 0.00000 0.77931 0.73764 1.00000
  Ru11 Ru 0.00000 0.95834 0.22069 1.00000
  Ru12 Ru 0.00000 0.26236 0.04166 1.00000
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