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LaZnFe2

Alexandria ALEX

Alex-ID: agm002829328 · Space group: I-42d (#122)

Basic Information

Formula
LaZnFe2
Alex-ID
agm002829328
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
160.13
ų
Cell a
4.3392
Å
Cell b
4.3392
Å
Cell c
9.0414
Å
α angle
76.12
°
β angle
76.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZnFe2
Zn
2.00 · 25.0%
Fe
4.00 · 50.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5707
eV/atom
Formation energy
0.4174
eV/atom
Corrected total energy
-42.9227
eV
Raw total energy
-42.9227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.6545
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

LaZn Fe

Computed at

2017-01-21 17:37:27

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: agm002829328).

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 agm002829328
data_agm002829328
_cell_length_a     4.33918
_cell_length_b     4.33918
_cell_length_c     9.04136
_cell_angle_alpha  76.11565
_cell_angle_beta   76.11565
_cell_angle_gamma  90.00000
_cell_volume       160.13283
_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 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.40572 0.12500 0.25000 1.00000
  Fe2 Fe 0.34428 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.59428 0.75000 1.00000
  Fe4 Fe 0.87500 0.65572 0.75000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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