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CaLa2Zn3

Alexandria ALEX

Alex-ID: agm017363910 · Space group: Cmmm (#65)

Basic Information

Formula
CaLa2Zn3
Alex-ID
agm017363910
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
313.54
ų
Cell a
8.3844
Å
Cell b
8.3844
Å
Cell c
7.4208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2Zn3
Ca
2.00 · 16.7%
La
4.00 · 33.3%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.2873
eV/atom
Corrected total energy
-34.8312
eV
Raw total energy
-34.8312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
11.8862
Total magnetisation
-0.0073
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

LaZn CaLaZn2

Computed at

2025-04-13 13:41:40

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: agm017363910).

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 agm017363910
data_agm017363910
_cell_length_a     8.38437
_cell_length_b     8.38437
_cell_length_c     7.42078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05516
_cell_volume       313.54392
_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
  Ca1 Ca 0.83070 0.16930 0.50000 1.00000
  Ca2 Ca 0.16930 0.83070 0.50000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.83676 0.16324 0.00000 1.00000
  La4 La 0.16324 0.83676 0.00000 1.00000
  Zn1 Zn 0.33318 0.66682 0.24984 1.00000
  Zn2 Zn 0.00000 0.00000 0.74148 1.00000
  Zn3 Zn 0.66682 0.33318 0.75016 1.00000
  Zn4 Zn 0.33318 0.66682 0.75016 1.00000
  Zn5 Zn 0.66682 0.33318 0.24984 1.00000
  Zn6 Zn 0.00000 0.00000 0.25852 1.00000
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