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Sr2ZrSc2

Alexandria ALEX

Alex-ID: agm005407699 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2ZrSc2
Alex-ID
agm005407699
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.59
ų
Cell a
6.2569
Å
Cell b
6.2569
Å
Cell c
6.2569
Å
α angle
126.07
°
β angle
126.07
°
γ angle
79.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZrSc2
Sr
2.00 · 40.0%
Zr
1.00 · 20.0%
Sc
2.00 · 40.0%

Energy & Stability

Energy above hull
1.0143
eV/atom
Formation energy
0.9995
eV/atom
Corrected total energy
-19.5928
eV
Raw total energy
-19.5928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

ZrSc2 Sr

Computed at

2023-03-17 20:36:14.051193

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: agm005407699).

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 agm005407699
data_agm005407699
_cell_length_a     6.25688
_cell_length_b     6.25688
_cell_length_c     6.25688
_cell_angle_alpha  126.06686
_cell_angle_beta   126.06686
_cell_angle_gamma  79.77828
_cell_volume       154.59312
_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 0.64662 0.64662 0.00000 1.00000
  Sr2 Sr 0.35338 0.35338 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
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