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Li2Ca2Mg5Zn

Alexandria ALEX

Alex-ID: agm005141550 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Ca2Mg5Zn
Alex-ID
agm005141550
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
488.90
ų
Cell a
3.8230
Å
Cell b
11.3085
Å
Cell c
11.3085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca2Mg5Zn
Li
4.00 · 20.0%
Ca
4.00 · 20.0%
Mg
10.00 · 50.0%
Zn
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.0324
eV/atom
Corrected total energy
-34.8135
eV
Raw total energy
-34.8135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

LiMg CaMgZn CaMg2

Computed at

2022-07-14 21:20:45.500587

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: agm005141550).

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 agm005141550
data_agm005141550
_cell_length_a     3.82304
_cell_length_b     11.30850
_cell_length_c     11.30850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       488.89818
_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
  Li1 Li 0.00000 0.12560 0.62560 1.00000
  Li2 Li 0.00000 0.87440 0.37440 1.00000
  Li3 Li 0.00000 0.62560 0.87440 1.00000
  Li4 Li 0.00000 0.37440 0.12560 1.00000
  Ca1 Ca 0.00000 0.67841 0.17841 1.00000
  Ca2 Ca 0.00000 0.32159 0.82159 1.00000
  Ca3 Ca 0.00000 0.17841 0.32159 1.00000
  Ca4 Ca 0.00000 0.82159 0.67841 1.00000
  Mg1 Mg 0.50000 0.18847 0.05190 1.00000
  Mg2 Mg 0.50000 0.81153 0.94810 1.00000
  Mg3 Mg 0.50000 0.05190 0.81153 1.00000
  Mg4 Mg 0.50000 0.68847 0.44810 1.00000
  Mg5 Mg 0.50000 0.94810 0.18847 1.00000
  Mg6 Mg 0.50000 0.31153 0.55190 1.00000
  Mg7 Mg 0.50000 0.55190 0.68847 1.00000
  Mg8 Mg 0.50000 0.44810 0.31153 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
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