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LaZn3Fe2

Alexandria ALEX

Alex-ID: agm034946628 · Space group: Cmmm (#65)

Basic Information

Formula
LaZn3Fe2
Alex-ID
agm034946628
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
102.63
ų
Cell a
5.3941
Å
Cell b
5.3941
Å
Cell c
4.2377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZn3Fe2
La
1.00 · 16.7%
Zn
3.00 · 50.0%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-0.0779
eV/atom
Corrected total energy
-26.1547
eV
Raw total energy
-26.1547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
5.3254
Total magnetisation
3.9432
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

LaZn4 LaZn2 Fe

Computed at

2024-09-13 13:57:28.119020

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: agm034946628).

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 agm034946628
data_agm034946628
_cell_length_a     5.39413
_cell_length_b     5.39413
_cell_length_c     4.23773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.65700
_cell_volume       102.63451
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.18176 0.81824 0.00000 1.00000
  Zn2 Zn 0.81824 0.18176 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
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