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Pr2Sm8Tl

Alexandria ALEX

Alex-ID: agm005991925 · Space group: Immm (#71)

Basic Information

Formula
Pr2Sm8Tl
Alex-ID
agm005991925
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
378.95
ų
Cell a
5.5915
Å
Cell b
7.7344
Å
Cell c
9.9776
Å
α angle
112.80
°
β angle
106.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm8Tl
Pr
2.00 · 18.2%
Sm
8.00 · 72.7%
Tl
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
0.0310
eV/atom
Corrected total energy
-49.3812
eV
Raw total energy
-49.3812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1408_spg2

Decomposition

Sm5Tl3 PrSm4 Pr5Tl3

Computed at

2023-09-29 15:06:36

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: agm005991925).

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 agm005991925
data_agm005991925
_cell_length_a     5.59151
_cell_length_b     7.73437
_cell_length_c     9.97758
_cell_angle_alpha  112.80399
_cell_angle_beta   106.27233
_cell_angle_gamma  90.00001
_cell_volume       378.95016
_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 0.19253 0.69252 0.38505 1.00000
  Pr2 Pr 0.80747 0.30748 0.61495 1.00000
  Sm1 Sm 0.63614 0.86464 0.27229 1.00000
  Sm2 Sm 0.36386 0.59236 0.72773 1.00000
  Sm3 Sm 0.17807 0.17807 0.35614 1.00000
  Sm4 Sm 1.00000 0.25886 0.99999 1.00000
  Sm5 Sm 0.82193 0.82193 0.64386 1.00000
  Sm6 Sm 0.63614 0.40764 0.27227 1.00000
  Sm7 Sm 0.36386 0.13536 0.72771 1.00000
  Sm8 Sm 0.00000 0.74114 0.00001 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
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