Navigation

HEAS Data Platform · Materials Science Database

Sr2ZrTl

Alexandria ALEX

Alex-ID: agm004032841 · Space group: I-4m2 (#119)

Basic Information

Formula
Sr2ZrTl
Alex-ID
agm004032841
Elements
3
Sites
4
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
130.61
ų
Cell a
6.1857
Å
Cell b
6.1857
Å
Cell c
6.1857
Å
α angle
131.34
°
β angle
131.34
°
γ angle
71.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZrTl
Sr
2.00 · 50.0%
Tl
1.00 · 25.0%
Zr
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5375
eV/atom
Formation energy
0.3013
eV/atom
Corrected total energy
-13.0882
eV
Raw total energy
-13.0882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.9239
Total magnetisation
2.5067
μB

Additional Information

Prototype ID

ABC2_7171_spg139

Decomposition

Sr2Tl Zr

Computed at

2023-02-27 00:06:16.505097

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: agm004032841).

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 agm004032841
data_agm004032841
_cell_length_a     6.18571
_cell_length_b     6.18571
_cell_length_c     6.18571
_cell_angle_alpha  131.33816
_cell_angle_beta   131.33816
_cell_angle_gamma  71.27638
_cell_volume       130.60893
_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 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.75000 0.25000 0.50000 1.00000
Get direct link