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Ca2Zr

Alexandria ALEX

Alex-ID: agm005444547 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2Zr
Alex-ID
agm005444547
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
193.16
ų
Cell a
10.2942
Å
Cell b
10.2942
Å
Cell c
5.4870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zr
Ca
4.00 · 66.7%
Zr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2798
eV/atom
Formation energy
0.2798
eV/atom
Corrected total energy
-23.4260
eV
Raw total energy
-23.4260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0531
eV
DOS at Fermi level
9.9240
Total magnetisation
0.0642
μB

Additional Information

Prototype ID

AB2_2584_spg63

Decomposition

Zr Ca

Computed at

2023-03-19 06:36:43.021689

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: agm005444547).

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 agm005444547
data_agm005444547
_cell_length_a     10.29422
_cell_length_b     10.29422
_cell_length_c     5.48697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.59732
_cell_volume       193.16371
_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 0.63083 0.36917 0.75000 1.00000
  Ca2 Ca 0.94128 0.05872 0.75000 1.00000
  Ca3 Ca 0.05872 0.94128 0.25000 1.00000
  Ca4 Ca 0.36917 0.63083 0.25000 1.00000
  Zr1 Zr 0.27315 0.72685 0.75000 1.00000
  Zr2 Zr 0.72685 0.27315 0.25000 1.00000
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