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Ca2La2Zn3

Alexandria ALEX

Alex-ID: agm012292722 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2La2Zn3
Alex-ID
agm012292722
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.28
ų
Cell a
14.3985
Å
Cell b
14.3985
Å
Cell c
14.3985
Å
α angle
165.06
°
β angle
165.06
°
γ angle
21.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La2Zn3
Ca
2.00 · 28.6%
La
2.00 · 28.6%
Zn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.2524
eV/atom
Corrected total energy
-19.4605
eV
Raw total energy
-19.4605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
6.0024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_504_spg139

Decomposition

La4Zn3 CaLaZn2 Ca

Computed at

2024-12-08 05:28:47

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: agm012292722).

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 agm012292722
data_agm012292722
_cell_length_a     14.39846
_cell_length_b     14.39846
_cell_length_c     14.39846
_cell_angle_alpha  165.06331
_cell_angle_beta   165.06331
_cell_angle_gamma  21.18437
_cell_volume       198.28340
_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 0.30351 0.30351 0.00000 1.00000
  Ca2 Ca 0.69649 0.69649 0.00000 1.00000
  La1 La 0.43408 0.43408 0.00000 1.00000
  La2 La 0.56592 0.56592 0.00000 1.00000
  Zn1 Zn 0.13302 0.13302 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.86698 0.86698 0.00000 1.00000
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