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Sr2TlPd2

Alexandria ALEX

Alex-ID: agm040214062 · Space group: Cmmm (#65)

Basic Information

Formula
Sr2TlPd2
Alex-ID
agm040214062
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
138.34
ų
Cell a
4.3849
Å
Cell b
4.2683
Å
Cell c
7.6948
Å
α angle
90.00
°
β angle
106.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TlPd2
Sr
2.00 · 40.0%
Tl
1.00 · 20.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.5699
eV/atom
Corrected total energy
-18.9804
eV
Raw total energy
-18.9804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2367_spg2

Decomposition

Sr2TlPd2

Computed at

2025-04-15 03:01:37

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: agm040214062).

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 agm040214062
data_agm040214062
_cell_length_a     4.38492
_cell_length_b     4.26827
_cell_length_c     7.69484
_cell_angle_alpha  90.00000
_cell_angle_beta   106.14529
_cell_angle_gamma  90.00000
_cell_volume       138.33652
_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 0.64097 0.50000 0.27764 1.00000
  Sr2 Sr 0.35903 0.50000 0.72236 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.19256 0.00000 0.38212 1.00000
  Pd2 Pd 0.80744 0.00000 0.61788 1.00000
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