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SrCaZr2

Alexandria ALEX

Alex-ID: agm002812618 · Space group: I-42d (#122)

Basic Information

Formula
SrCaZr2
Alex-ID
agm002812618
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
249.90
ų
Cell a
8.9472
Å
Cell b
8.9472
Å
Cell c
7.0549
Å
α angle
50.65
°
β angle
50.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaZr2
Sr
2.00 · 25.0%
Ca
2.00 · 25.0%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9475
eV/atom
Formation energy
0.9475
eV/atom
Corrected total energy
-33.9960
eV
Raw total energy
-33.9960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9585
Total magnetisation
3.6075
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Sr Ca Zr

Computed at

2016-12-12 07:35:43

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: agm002812618).

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 agm002812618
data_agm002812618
_cell_length_a     8.94718
_cell_length_b     8.94718
_cell_length_c     7.05488
_cell_angle_alpha  50.64577
_cell_angle_beta   50.64577
_cell_angle_gamma  90.00000
_cell_volume       249.90238
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.61838 0.12500 0.25000 1.00000
  Zr2 Zr 0.13162 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.38162 0.75000 1.00000
  Zr4 Zr 0.87500 0.86838 0.75000 1.00000
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