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SrTlPd

Alexandria ALEX

Alex-ID: agm014350106 · Space group: P2_1/m (#11)

Basic Information

Formula
SrTlPd
Alex-ID
agm014350106
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
474.71
ų
Cell a
7.8937
Å
Cell b
4.4451
Å
Cell c
13.5315
Å
α angle
90.00
°
β angle
91.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTlPd
Sr
6.00 · 33.3%
Tl
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.5287
eV/atom
Corrected total energy
-65.0087
eV
Raw total energy
-65.0087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
10.2586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

SrTlPd

Computed at

2024-12-06 07:34:43

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: agm014350106).

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 agm014350106
data_agm014350106
_cell_length_a     7.89369
_cell_length_b     4.44512
_cell_length_c     13.53146
_cell_angle_alpha  90.00000
_cell_angle_beta   91.07061
_cell_angle_gamma  90.00000
_cell_volume       474.71467
_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 0.03233 0.75000 0.12431 1.00000
  Sr2 Sr 0.45922 0.25000 0.79040 1.00000
  Sr3 Sr 0.54078 0.75000 0.20960 1.00000
  Sr4 Sr 0.15845 0.75000 0.42163 1.00000
  Sr5 Sr 0.96767 0.25000 0.87569 1.00000
  Sr6 Sr 0.84155 0.25000 0.57837 1.00000
  Tl1 Tl 0.49256 0.25000 0.40937 1.00000
  Tl2 Tl 0.34666 0.25000 0.04472 1.00000
  Tl3 Tl 0.12471 0.75000 0.70465 1.00000
  Tl4 Tl 0.65334 0.75000 0.95528 1.00000
  Tl5 Tl 0.87529 0.25000 0.29535 1.00000
  Tl6 Tl 0.50744 0.75000 0.59063 1.00000
  Pd1 Pd 0.26168 0.25000 0.59036 1.00000
  Pd2 Pd 0.75971 0.75000 0.74903 1.00000
  Pd3 Pd 0.26484 0.75000 0.91745 1.00000
  Pd4 Pd 0.73832 0.75000 0.40964 1.00000
  Pd5 Pd 0.73516 0.25000 0.08255 1.00000
  Pd6 Pd 0.24029 0.25000 0.25097 1.00000
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