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La5ScZn4

Alexandria ALEX

Alex-ID: agm006117675 · Space group: P4/mmm (#123)

Basic Information

Formula
La5ScZn4
Alex-ID
agm006117675
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
275.21
ų
Cell a
3.7684
Å
Cell b
3.7684
Å
Cell c
19.3799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5ScZn4
La
5.00 · 50.0%
Sc
1.00 · 10.0%
Zn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.2248
eV/atom
Corrected total energy
-38.3295
eV
Raw total energy
-38.3295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
13.6175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

La4Zn3 La4Zn ScZn

Computed at

2023-10-18 02:57:15

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: agm006117675).

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 agm006117675
data_agm006117675
_cell_length_a     3.76841
_cell_length_b     3.76841
_cell_length_c     19.37992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.21279
_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 0.11564 1.00000
  La2 La 0.50000 0.50000 0.30676 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.50000 0.69324 1.00000
  La5 La 0.50000 0.50000 0.88436 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.20796 1.00000
  Zn2 Zn 0.00000 0.00000 0.40440 1.00000
  Zn3 Zn 0.00000 0.00000 0.59560 1.00000
  Zn4 Zn 0.00000 0.00000 0.79204 1.00000
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