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La4ZnRu

Alexandria ALEX

Alex-ID: agm005802402 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
La4ZnRu
Alex-ID
agm005802402
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
694.61
ų
Cell a
9.9407
Å
Cell b
9.9407
Å
Cell c
9.9407
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4ZnRu
La
16.00 · 66.7%
Zn
4.00 · 16.7%
Ru
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.2616
eV/atom
Corrected total energy
-127.3330
eV
Raw total energy
-127.3330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

LaZn La4Ru La7Ru3

Computed at

2023-07-31 16:58:11.372833

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: agm005802402).

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 agm005802402
data_agm005802402
_cell_length_a     9.94075
_cell_length_b     9.94074
_cell_length_c     9.94074
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00002
_cell_angle_gamma  60.00002
_cell_volume       694.61134
_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 0.40149 0.40149 0.40149 1.00000
  La2 La 0.79553 0.40149 0.40149 1.00000
  La3 La 0.40149 0.79553 0.40149 1.00000
  La4 La 0.40149 0.40149 0.79553 1.00000
  La5 La 0.55815 0.55815 0.94185 1.00000
  La6 La 0.94185 0.94185 0.55815 1.00000
  La7 La 0.55815 0.94185 0.55815 1.00000
  La8 La 0.94185 0.55815 0.94185 1.00000
  La9 La 0.94185 0.55815 0.55815 1.00000
  La10 La 0.55815 0.94185 0.94185 1.00000
  La11 La 0.19059 0.19059 0.80941 1.00000
  La12 La 0.80941 0.80941 0.19059 1.00000
  La13 La 0.19059 0.80941 0.19059 1.00000
  La14 La 0.80941 0.19059 0.80941 1.00000
  La15 La 0.80941 0.19059 0.19059 1.00000
  La16 La 0.19059 0.80941 0.80941 1.00000
  Zn1 Zn 0.17382 0.17381 0.17381 1.00000
  Zn2 Zn 0.47855 0.17381 0.17381 1.00000
  Zn3 Zn 0.17382 0.47855 0.17381 1.00000
  Zn4 Zn 0.17382 0.17381 0.47855 1.00000
  Ru1 Ru 0.61275 0.61275 0.61275 1.00000
  Ru2 Ru 0.16174 0.61275 0.61275 1.00000
  Ru3 Ru 0.61275 0.16174 0.61275 1.00000
  Ru4 Ru 0.61275 0.61275 0.16174 1.00000
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