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Ca2La4Zn

Alexandria ALEX

Alex-ID: agm017455154 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2La4Zn
Alex-ID
agm017455154
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.41
ų
Cell a
3.7769
Å
Cell b
3.7769
Å
Cell c
17.6166
Å
α angle
83.87
°
β angle
96.13
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La4Zn
Ca
2.00 · 28.6%
La
4.00 · 57.1%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.0599
eV/atom
Corrected total energy
-25.4112
eV
Raw total energy
-25.4112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
11.5153
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

La4Zn Ca

Computed at

2025-06-09 06:04:27

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: agm017455154).

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 agm017455154
data_agm017455154
_cell_length_a     3.77686
_cell_length_b     3.77686
_cell_length_c     17.61658
_cell_angle_alpha  83.86759
_cell_angle_beta   96.13241
_cell_angle_gamma  89.96881
_cell_volume       248.40841
_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 0.79176 0.20824 0.08326 1.00000
  Ca2 Ca 0.20824 0.79176 0.91674 1.00000
  La1 La 0.94636 0.05364 0.39253 1.00000
  La2 La 0.05364 0.94636 0.60747 1.00000
  La3 La 0.62762 0.37238 0.75541 1.00000
  La4 La 0.37238 0.62762 0.24459 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
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