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Pr5ScTl6

Alexandria ALEX

Alex-ID: agm006110008 · Space group: Immm (#71)

Basic Information

Formula
Pr5ScTl6
Alex-ID
agm006110008
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.81
ų
Cell a
5.5107
Å
Cell b
7.7166
Å
Cell c
9.5339
Å
α angle
66.13
°
β angle
72.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5ScTl6
Pr
5.00 · 41.7%
Sc
1.00 · 8.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.3606
eV/atom
Corrected total energy
-48.7757
eV
Raw total energy
-48.7757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
10.0273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pr3Tl5 Pr2Sc3Tl4 PrTl

Computed at

2023-09-06 11:55:35.220542

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: agm006110008).

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 agm006110008
data_agm006110008
_cell_length_a     5.51068
_cell_length_b     7.71663
_cell_length_c     9.53395
_cell_angle_alpha  66.12830
_cell_angle_beta   72.79409
_cell_angle_gamma  90.00016
_cell_volume       350.80566
_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 0.67566 0.17541 0.64917 1.00000
  Pr2 Pr 0.33602 0.33677 0.32646 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66398 0.66323 0.67354 1.00000
  Pr5 Pr 0.32434 0.82459 0.35083 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.84076 0.60443 0.31798 1.00000
  Tl2 Tl 0.84077 0.07760 0.31797 1.00000
  Tl3 Tl 0.49996 0.77352 0.00002 1.00000
  Tl4 Tl 0.50004 0.22648 0.99998 1.00000
  Tl5 Tl 0.15923 0.92240 0.68203 1.00000
  Tl6 Tl 0.15924 0.39557 0.68202 1.00000
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