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HEAS Data Platform · Materials Science Database

Li3Ca4Zn

Alexandria ALEX

Alex-ID: agm003554451 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Li3Ca4Zn
Alex-ID
agm003554451
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
240.90
ų
Cell a
4.0841
Å
Cell b
4.8375
Å
Cell c
12.1931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ca4Zn
Li
3.00 · 37.5%
Ca
4.00 · 50.0%
Zn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.0350
eV/atom
Corrected total energy
-15.3077
eV
Raw total energy
-15.3077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_419_spg25

Decomposition

Li2Ca Ca5Zn3 Ca

Computed at

2022-03-22 17:11:52.840722

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: agm003554451).

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 agm003554451
data_agm003554451
_cell_length_a     4.08414
_cell_length_b     4.83752
_cell_length_c     12.19311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.90014
_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 0.50000 0.56721 1.00000
  Li2 Li 0.00000 0.00000 0.42999 1.00000
  Li3 Li 0.50000 0.00000 0.93919 1.00000
  Ca1 Ca 0.50000 0.50000 0.33300 1.00000
  Ca2 Ca 0.00000 0.50000 0.86405 1.00000
  Ca3 Ca 0.00000 0.00000 0.14155 1.00000
  Ca4 Ca 0.50000 0.00000 0.65832 1.00000
  Zn1 Zn 0.50000 0.50000 0.06670 1.00000
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