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Ca4U3Ru4

Alexandria ALEX

Alex-ID: agm009529892 · Space group: P-1 (#2)

Basic Information

Formula
Ca4U3Ru4
Alex-ID
agm009529892
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
279.68
ų
Cell a
4.3417
Å
Cell b
7.3796
Å
Cell c
9.4143
Å
α angle
85.65
°
β angle
104.76
°
γ angle
106.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4U3Ru4
Ca
4.00 · 36.4%
U
3.00 · 27.3%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1362
eV/atom
Formation energy
-0.0546
eV/atom
Corrected total energy
-79.5764
eV
Raw total energy
-79.5764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
14.7086
Total magnetisation
1.6323
μB

Additional Information

Prototype ID

A3B4C4_564_spg2

Decomposition

U4Ru3 Ca2URu3 Ca

Computed at

2024-03-03 07:34:05.483723

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: agm009529892).

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 agm009529892
data_agm009529892
_cell_length_a     4.34166
_cell_length_b     7.37964
_cell_length_c     9.41430
_cell_angle_alpha  85.64829
_cell_angle_beta   104.76109
_cell_angle_gamma  106.49181
_cell_volume       279.67690
_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
  Ca1 Ca 0.24037 0.35325 0.62741 1.00000
  Ca2 Ca 0.46600 0.14348 0.31956 1.00000
  Ca3 Ca 0.75963 0.64675 0.37259 1.00000
  Ca4 Ca 0.53400 0.85652 0.68044 1.00000
  U1 U 0.73974 0.92257 0.05613 1.00000
  U2 U 0.26026 0.07743 0.94387 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.79517 0.23412 0.83925 1.00000
  Ru2 Ru 0.20483 0.76588 0.16075 1.00000
  Ru3 Ru 0.06743 0.63382 0.87556 1.00000
  Ru4 Ru 0.93257 0.36618 0.12444 1.00000
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