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Ca2Zn

Alexandria ALEX

Alex-ID: agm014989015 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Zn
Alex-ID
agm014989015
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.35
ų
Cell a
7.7483
Å
Cell b
7.7483
Å
Cell c
6.1400
Å
α angle
79.26
°
β angle
100.74
°
γ angle
147.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn
Ca
4.00 · 66.7%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.1615
eV/atom
Corrected total energy
-11.5335
eV
Raw total energy
-11.5335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
5.0738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3525_spg8

Decomposition

Ca5Zn3 Ca

Computed at

2025-04-14 23:40:42

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: agm014989015).

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 agm014989015
data_agm014989015
_cell_length_a     7.74834
_cell_length_b     7.74834
_cell_length_c     6.13999
_cell_angle_alpha  79.25675
_cell_angle_beta   100.74325
_cell_angle_gamma  147.29954
_cell_volume       195.35493
_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 0.84520 0.15480 0.16928 1.00000
  Ca2 Ca 0.15480 0.84520 0.83072 1.00000
  Ca3 Ca 0.58132 0.41868 0.28965 1.00000
  Ca4 Ca 0.41868 0.58132 0.71035 1.00000
  Zn1 Zn 0.23363 0.76637 0.37310 1.00000
  Zn2 Zn 0.76637 0.23363 0.62690 1.00000
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