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La3Zn3Co

Alexandria ALEX

Alex-ID: agm048257919 · Space group: Cm (#8)

Basic Information

Formula
La3Zn3Co
Alex-ID
agm048257919
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
172.38
ų
Cell a
3.9362
Å
Cell b
4.6699
Å
Cell c
9.7214
Å
α angle
99.42
°
β angle
101.92
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Zn3Co
La
3.00 · 42.9%
Zn
3.00 · 42.9%
Co
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.2595
eV/atom
Corrected total energy
-27.5572
eV
Raw total energy
-27.5572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0600
eV
DOS at Fermi level
5.5870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

LaZn LaZnCo

Computed at

2025-04-18 00:20:30

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: agm048257919).

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 agm048257919
data_agm048257919
_cell_length_a     3.93620
_cell_length_b     4.66987
_cell_length_c     9.72139
_cell_angle_alpha  99.42491
_cell_angle_beta   101.91516
_cell_angle_gamma  89.95426
_cell_volume       172.38257
_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 0.17515 0.68408 0.34699 1.00000
  La2 La 0.80825 0.31116 0.62193 1.00000
  La3 La 0.00441 0.95305 0.00860 1.00000
  Zn1 Zn 0.36046 0.84995 0.72480 1.00000
  Zn2 Zn 0.63161 0.15952 0.25950 1.00000
  Zn3 Zn 0.44375 0.41043 0.88811 1.00000
  Co1 Co 0.57636 0.63182 0.15006 1.00000
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