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LaZn3

Alexandria ALEX

Alex-ID: agm005519086 · Space group: P4/mbm (#127)

Basic Information

Formula
LaZn3
Alex-ID
agm005519086
Elements
2
Sites
16
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
354.96
ų
Cell a
6.2554
Å
Cell b
9.0751
Å
Cell c
6.2528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZn3
Zn
12.00 · 75.0%
La
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1855
eV/atom
Formation energy
-0.1580
eV/atom
Corrected total energy
-37.5767
eV
Raw total energy
-37.5767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
14.2364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_975_spg62

Decomposition

LaZn4 LaZn2

Computed at

2023-08-01 00:58:30

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: agm005519086).

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 agm005519086
data_agm005519086
_cell_length_a     6.25538
_cell_length_b     9.07512
_cell_length_c     6.25277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.95942
_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
  Zn1 Zn 0.00078 0.25000 0.00059 1.00000
  Zn2 Zn 0.34164 0.00011 0.34203 1.00000
  Zn3 Zn 0.34164 0.49989 0.34203 1.00000
  Zn4 Zn 0.15836 0.50011 0.84203 1.00000
  Zn5 Zn 0.15836 0.99989 0.84203 1.00000
  Zn6 Zn 0.49922 0.75000 0.50059 1.00000
  Zn7 Zn 0.50078 0.25000 0.49941 1.00000
  Zn8 Zn 0.84164 0.00011 0.15797 1.00000
  Zn9 Zn 0.84164 0.49989 0.15797 1.00000
  Zn10 Zn 0.65836 0.50011 0.65797 1.00000
  Zn11 Zn 0.65836 0.99989 0.65797 1.00000
  Zn12 Zn 0.99922 0.75000 0.99941 1.00000
  La1 La 0.99942 0.75000 0.49949 1.00000
  La2 La 0.50058 0.25000 0.99949 1.00000
  La3 La 0.49942 0.75000 0.00051 1.00000
  La4 La 0.00058 0.25000 0.50051 1.00000
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