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Sr2ZnCd2

Alexandria ALEX

Alex-ID: agm002951819 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2ZnCd2
Alex-ID
agm002951819
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.26
ų
Cell a
4.1253
Å
Cell b
4.1253
Å
Cell c
10.0830
Å
α angle
78.20
°
β angle
78.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZnCd2
Sr
2.00 · 40.0%
Zn
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2001
eV/atom
Formation energy
-0.1019
eV/atom
Corrected total energy
-7.0139
eV
Raw total energy
-7.0139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
3.2507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

SrZn2 SrCd2 SrCd

Computed at

2023-03-27 07:06:36.988241

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: agm002951819).

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 agm002951819
data_agm002951819
_cell_length_a     4.12529
_cell_length_b     4.12529
_cell_length_c     10.08302
_cell_angle_alpha  78.19590
_cell_angle_beta   78.19590
_cell_angle_gamma  90.00000
_cell_volume       164.25520
_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 0.40252 0.40252 0.19497 1.00000
  Sr2 Sr 0.59748 0.59748 0.80503 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
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