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Ca2LaZn2

Alexandria ALEX

Alex-ID: agm034250610 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2LaZn2
Alex-ID
agm034250610
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.81
ų
Cell a
10.7791
Å
Cell b
10.7791
Å
Cell c
10.7791
Å
α angle
160.12
°
β angle
160.12
°
γ angle
28.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2LaZn2
Ca
2.00 · 40.0%
La
1.00 · 20.0%
Zn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.2232
eV/atom
Corrected total energy
-12.6040
eV
Raw total energy
-12.6040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
5.3463
Total magnetisation
0.1263
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

CaLaZn2 Ca

Computed at

2025-01-20 12:59:49

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: agm034250610).

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 agm034250610
data_agm034250610
_cell_length_a     10.77907
_cell_length_b     10.77907
_cell_length_c     10.77907
_cell_angle_alpha  160.11605
_cell_angle_beta   160.11605
_cell_angle_gamma  28.26498
_cell_volume       144.80813
_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 0.82250 0.82250 0.00000 1.00000
  Ca2 Ca 0.17750 0.17750 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.59240 0.59240 0.00000 1.00000
  Zn2 Zn 0.40760 0.40760 0.00000 1.00000
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