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CaZn

Alexandria ALEX

Alex-ID: agm005456201 · Space group: Cm (#8)

Basic Information

Formula
CaZn
Alex-ID
agm005456201
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
157.98
ų
Cell a
6.8172
Å
Cell b
6.8172
Å
Cell c
7.1974
Å
α angle
66.33
°
β angle
66.33
°
γ angle
31.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn
Ca
3.00 · 50.0%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.1418
eV/atom
Corrected total energy
-10.6915
eV
Raw total energy
-10.6915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
3.9269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1536_spg8

Decomposition

CaZn

Computed at

2023-03-19 07:23:22.682149

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: agm005456201).

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 agm005456201
data_agm005456201
_cell_length_a     6.81718
_cell_length_b     6.81718
_cell_length_c     7.19736
_cell_angle_alpha  66.32781
_cell_angle_beta   66.32781
_cell_angle_gamma  31.30830
_cell_volume       157.98396
_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 0.63494 0.63494 0.62673 1.00000
  Ca2 Ca 0.38282 0.38282 0.22374 1.00000
  Ca3 Ca 0.34699 0.34699 0.76182 1.00000
  Zn1 Zn 0.09263 0.09263 0.99936 1.00000
  Zn2 Zn 0.02300 0.02300 0.40132 1.00000
  Zn3 Zn 0.68628 0.68628 0.15370 1.00000
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