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La3Ce7Ru4

Alexandria ALEX

Alex-ID: agm005697192 · Space group: P-1 (#2)

Basic Information

Formula
La3Ce7Ru4
Alex-ID
agm005697192
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
359.15
ų
Cell a
4.0154
Å
Cell b
9.6596
Å
Cell c
10.5358
Å
α angle
64.86
°
β angle
78.37
°
γ angle
78.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce7Ru4
La
3.00 · 21.4%
Ce
7.00 · 50.0%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.1835
eV/atom
Corrected total energy
-95.9925
eV
Raw total energy
-95.9925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
26.6496
Total magnetisation
0.0608
μB

Additional Information

Prototype ID

A3B4C7_62_spg2

Decomposition

La2CeRu Ce16Ru9 Ce

Computed at

2023-06-30 00:39:42.800757

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: agm005697192).

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 agm005697192
data_agm005697192
_cell_length_a     4.01543
_cell_length_b     9.65956
_cell_length_c     10.53580
_cell_angle_alpha  64.86050
_cell_angle_beta   78.36642
_cell_angle_gamma  78.27842
_cell_volume       359.15138
_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
  La1 La 0.29334 0.18372 0.19785 1.00000
  La2 La 0.70666 0.81628 0.80215 1.00000
  La3 La 1.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.34617 0.82368 0.52478 1.00000
  Ce2 Ce 0.49668 0.18861 0.80991 1.00000
  Ce3 Ce 0.83200 0.41892 0.91176 1.00000
  Ce4 Ce 0.65383 0.17632 0.47522 1.00000
  Ce5 Ce 0.16800 0.58108 0.08824 1.00000
  Ce6 Ce 0.00000 0.00000 0.00000 1.00000
  Ce7 Ce 0.50331 0.81139 0.19009 1.00000
  Ru1 Ru 0.65256 0.45461 0.25536 1.00000
  Ru2 Ru 0.34744 0.54539 0.74464 1.00000
  Ru3 Ru 0.85845 0.90376 0.34595 1.00000
  Ru4 Ru 0.14156 0.09624 0.65405 1.00000
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