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La4ZnFe

Alexandria ALEX

Alex-ID: agm005808022 · Space group: C2/c (#15)

Basic Information

Formula
La4ZnFe
Alex-ID
agm005808022
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
341.35
ų
Cell a
6.2438
Å
Cell b
7.7824
Å
Cell c
7.7824
Å
α angle
109.44
°
β angle
99.62
°
γ angle
99.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4ZnFe
La
8.00 · 66.7%
Zn
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.0639
eV/atom
Corrected total energy
-59.6687
eV
Raw total energy
-59.6687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
16.2205
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

La4Zn3 Fe La4Fe

Computed at

2023-07-28 08:11:01.463027

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: agm005808022).

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 agm005808022
data_agm005808022
_cell_length_a     6.24384
_cell_length_b     7.78240
_cell_length_c     7.78240
_cell_angle_alpha  109.43647
_cell_angle_beta   99.62156
_cell_angle_gamma  99.62156
_cell_volume       341.35487
_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 0.90015 0.61671 0.79395 1.00000
  La2 La 0.03858 0.95141 0.27036 1.00000
  La3 La 0.59985 0.20605 0.38329 1.00000
  La4 La 0.46142 0.72964 0.04859 1.00000
  La5 La 0.53858 0.27036 0.95141 1.00000
  La6 La 0.40015 0.79395 0.61671 1.00000
  La7 La 0.96142 0.04859 0.72964 1.00000
  La8 La 0.09985 0.38329 0.20605 1.00000
  Zn1 Zn 0.75000 0.62137 0.37862 1.00000
  Zn2 Zn 0.25000 0.37863 0.62138 1.00000
  Fe1 Fe 0.25000 0.00327 0.99673 1.00000
  Fe2 Fe 0.75000 0.99673 0.00327 1.00000
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