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Sr3TlPd

Alexandria ALEX

Alex-ID: agm005802204 · Space group: C2/m (#12)

Basic Information

Formula
Sr3TlPd
Alex-ID
agm005802204
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.84
ų
Cell a
4.5077
Å
Cell b
8.9573
Å
Cell c
9.9003
Å
α angle
73.01
°
β angle
76.84
°
γ angle
75.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3TlPd
Sr
6.00 · 60.0%
Tl
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.4124
eV/atom
Corrected total energy
-29.3791
eV
Raw total energy
-29.3791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
6.1902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7606_spg12

Decomposition

Sr5TlPd2 SrTl

Computed at

2023-07-05 21:16:00.704701

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: agm005802204).

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 agm005802204
data_agm005802204
_cell_length_a     4.50767
_cell_length_b     8.95732
_cell_length_c     9.90035
_cell_angle_alpha  73.01323
_cell_angle_beta   76.84110
_cell_angle_gamma  75.42662
_cell_volume       364.83628
_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 0.82730 0.03396 0.31143 1.00000
  Sr2 Sr 0.17270 0.96604 0.68857 1.00000
  Sr3 Sr 0.59340 0.76318 0.05002 1.00000
  Sr4 Sr 0.40660 0.23682 0.94998 1.00000
  Sr5 Sr 0.86507 0.56094 0.70892 1.00000
  Sr6 Sr 0.13493 0.43906 0.29108 1.00000
  Tl1 Tl 0.43041 0.71636 0.42282 1.00000
  Tl2 Tl 0.56959 0.28364 0.57718 1.00000
  Pd1 Pd 0.23343 0.60373 0.92940 1.00000
  Pd2 Pd 0.76657 0.39627 0.07060 1.00000
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