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Ca4La2Ru

Alexandria ALEX

Alex-ID: agm017288097 · Space group: C2/m (#12)

Basic Information

Formula
Ca4La2Ru
Alex-ID
agm017288097
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.27
ų
Cell a
4.0335
Å
Cell b
7.7587
Å
Cell c
8.9658
Å
α angle
102.76
°
β angle
102.99
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4La2Ru
Ca
4.00 · 57.1%
La
2.00 · 28.6%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.1093
eV/atom
Corrected total energy
-27.9043
eV
Raw total energy
-27.9043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0858
eV
DOS at Fermi level
6.6517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1904_spg12

Decomposition

La7Ru3 Ca2LaRu Ca

Computed at

2025-04-30 12:12:43

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: agm017288097).

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 agm017288097
data_agm017288097
_cell_length_a     4.03354
_cell_length_b     7.75871
_cell_length_c     8.96581
_cell_angle_alpha  102.76288
_cell_angle_beta   102.99320
_cell_angle_gamma  90.05951
_cell_volume       266.26656
_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 0.83376 0.42001 0.66748 1.00000
  Ca2 Ca 0.16624 0.57999 0.33252 1.00000
  Ca3 Ca 0.83063 0.91305 0.66156 1.00000
  Ca4 Ca 0.16937 0.08695 0.33844 1.00000
  La1 La 0.50018 0.76102 0.00114 1.00000
  La2 La 0.49982 0.23898 0.99886 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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