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Ca4Al3Zn

Alexandria ALEX

Alex-ID: agm006106929 · Space group: Pmm2 (#25)

Basic Information

Formula
Ca4Al3Zn
Alex-ID
agm006106929
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
214.90
ų
Cell a
3.9147
Å
Cell b
4.6117
Å
Cell c
11.9039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Al3Zn
Zn
1.00 · 12.5%
Ca
4.00 · 50.0%
Al
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.2243
eV/atom
Corrected total energy
-22.3178
eV
Raw total energy
-22.3178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_419_spg25

Decomposition

Ca8Al3 CaAl2 Ca5Zn3

Computed at

2023-09-13 22:35:23.344174

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: agm006106929).

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 agm006106929
data_agm006106929
_cell_length_a     3.91466
_cell_length_b     4.61167
_cell_length_c     11.90395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.90316
_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
  Zn1 Zn 0.50000 0.50000 0.05931 1.00000
  Ca1 Ca 0.50000 0.50000 0.34449 1.00000
  Ca2 Ca 0.00000 0.50000 0.85234 1.00000
  Ca3 Ca 0.00000 0.00000 0.14917 1.00000
  Ca4 Ca 0.50000 0.00000 0.65546 1.00000
  Al1 Al 0.00000 0.50000 0.56441 1.00000
  Al2 Al 0.00000 0.00000 0.43501 1.00000
  Al3 Al 0.50000 0.00000 0.93981 1.00000
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