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La3Zn7Cu4

Alexandria ALEX

Alex-ID: agm005698656 · Space group: C2/m (#12)

Basic Information

Formula
La3Zn7Cu4
Alex-ID
agm005698656
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.11
ų
Cell a
4.4134
Å
Cell b
8.2216
Å
Cell c
8.4132
Å
α angle
65.25
°
β angle
74.79
°
γ angle
74.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Zn7Cu4
La
3.00 · 21.4%
Zn
7.00 · 50.0%
Cu
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.2571
eV/atom
Corrected total energy
-43.9684
eV
Raw total energy
-43.9684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

LaZn2 LaZn3Cu2 LaCu2

Computed at

2023-06-29 16:50:16.427050

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: agm005698656).

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 agm005698656
data_agm005698656
_cell_length_a     4.41341
_cell_length_b     8.22161
_cell_length_c     8.41323
_cell_angle_alpha  65.25134
_cell_angle_beta   74.79403
_cell_angle_gamma  74.43075
_cell_volume       263.11432
_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 0.29857 0.20042 0.20243 1.00000
  La2 La 0.70143 0.79958 0.79757 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.33358 0.81471 0.51812 1.00000
  Zn2 Zn 0.49899 0.19909 0.80294 1.00000
  Zn3 Zn 0.86091 0.35701 0.92117 1.00000
  Zn4 Zn 0.66642 0.18529 0.48188 1.00000
  Zn5 Zn 0.13909 0.64299 0.07883 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.50101 0.80091 0.19706 1.00000
  Cu1 Cu 0.66130 0.47772 0.19968 1.00000
  Cu2 Cu 0.33870 0.52228 0.80032 1.00000
  Cu3 Cu 0.87311 0.91395 0.33982 1.00000
  Cu4 Cu 0.12689 0.08605 0.66018 1.00000
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