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CaZr5

Alexandria ALEX

Alex-ID: agm005430516 · Space group: Cm (#8)

Basic Information

Formula
CaZr5
Alex-ID
agm005430516
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
149.08
ų
Cell a
6.3272
Å
Cell b
6.3272
Å
Cell c
7.7442
Å
α angle
76.60
°
β angle
76.60
°
γ angle
29.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZr5
Ca
1.00 · 16.7%
Zr
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
0.1633
eV/atom
Corrected total energy
-43.7629
eV
Raw total energy
-43.7629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1336
eV
DOS at Fermi level
7.7417
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Zr Ca

Computed at

2023-03-19 07:10:39.488185

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: agm005430516).

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 agm005430516
data_agm005430516
_cell_length_a     6.32718
_cell_length_b     6.32718
_cell_length_c     7.74416
_cell_angle_alpha  76.60198
_cell_angle_beta   76.60198
_cell_angle_gamma  29.69054
_cell_volume       149.08219
_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 0.00052 0.00052 0.99411 1.00000
  Zr1 Zr 0.32729 0.32729 0.33978 1.00000
  Zr2 Zr 0.68041 0.68041 0.65499 1.00000
  Zr3 Zr 0.61165 0.61165 0.29429 1.00000
  Zr4 Zr 0.94492 0.94492 0.60218 1.00000
  Zr5 Zr 0.26855 0.26855 0.94798 1.00000
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