Navigation

HEAS Data Platform · Materials Science Database

Sr5PrTl6

Alexandria ALEX

Alex-ID: agm006111480 · Space group: Cmmm (#65)

Basic Information

Formula
Sr5PrTl6
Alex-ID
agm006111480
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
404.82
ų
Cell a
5.7576
Å
Cell b
8.1188
Å
Cell c
9.1147
Å
α angle
90.00
°
β angle
71.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5PrTl6
Pr
1.00 · 8.3%
Sr
5.00 · 41.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.4128
eV/atom
Corrected total energy
-32.3830
eV
Raw total energy
-32.3830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PrTl SrTl

Computed at

2023-09-18 20:46:36.772522

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: agm006111480).

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 agm006111480
data_agm006111480
_cell_length_a     5.75759
_cell_length_b     8.11878
_cell_length_c     9.11475
_cell_angle_alpha  89.99994
_cell_angle_beta   71.83057
_cell_angle_gamma  89.99982
_cell_volume       404.82139
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.66856 0.50000 0.66332 1.00000
  Sr2 Sr 0.33050 0.00000 0.33848 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.66950 1.00000 0.66152 1.00000
  Sr5 Sr 0.33144 0.50000 0.33668 1.00000
  Tl1 Tl 0.83836 0.75656 0.32361 1.00000
  Tl2 Tl 0.83832 0.24344 0.32361 1.00000
  Tl3 Tl 0.50001 0.23995 0.00000 1.00000
  Tl4 Tl 0.49999 0.76005 1.00000 1.00000
  Tl5 Tl 0.16168 0.75656 0.67639 1.00000
  Tl6 Tl 0.16164 0.24344 0.67639 1.00000
Get direct link