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LaScZn3

Alexandria ALEX

Alex-ID: agm005895166 · Space group: Cmcm (#63)

Basic Information

Formula
LaScZn3
Alex-ID
agm005895166
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
213.40
ų
Cell a
3.4762
Å
Cell b
4.5470
Å
Cell c
13.6124
Å
α angle
90.00
°
β angle
97.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaScZn3
La
2.00 · 20.0%
Sc
2.00 · 20.0%
Zn
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.3139
eV/atom
Corrected total energy
-33.3267
eV
Raw total energy
-33.3267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
8.8148
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

LaZn2 ScZn

Computed at

2023-07-05 17:51:06.545554

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: agm005895166).

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 agm005895166
data_agm005895166
_cell_length_a     3.47621
_cell_length_b     4.54703
_cell_length_c     13.61243
_cell_angle_alpha  90.00000
_cell_angle_beta   97.33585
_cell_angle_gamma  90.00000
_cell_volume       213.40269
_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 0.92275 0.75000 0.84550 1.00000
  La2 La 0.07725 0.25000 0.15450 1.00000
  Sc1 Sc 0.21273 0.75000 0.42546 1.00000
  Sc2 Sc 0.78727 0.25000 0.57454 1.00000
  Zn1 Zn 0.62823 0.75000 0.25647 1.00000
  Zn2 Zn 0.37177 0.25000 0.74353 1.00000
  Zn3 Zn 0.52439 0.75000 0.04878 1.00000
  Zn4 Zn 0.47561 0.25000 0.95122 1.00000
  Zn5 Zn 0.68210 0.25000 0.36419 1.00000
  Zn6 Zn 0.31790 0.75000 0.63581 1.00000
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