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Pr2Sm3Tl4

Alexandria ALEX

Alex-ID: agm003336062 · Space group: Cmce (#64)

Basic Information

Formula
Pr2Sm3Tl4
Alex-ID
agm003336062
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
575.06
ų
Cell a
7.3556
Å
Cell b
9.4188
Å
Cell c
9.0787
Å
α angle
90.00
°
β angle
113.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm3Tl4
Pr
4.00 · 22.2%
Sm
6.00 · 33.3%
Tl
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-0.2450
eV/atom
Corrected total energy
-70.8172
eV
Raw total energy
-70.8172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
14.4844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

Pr2Sm3Tl4

Computed at

2022-01-30 01:45:07.593328

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: agm003336062).

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 agm003336062
data_agm003336062
_cell_length_a     7.35560
_cell_length_b     9.41880
_cell_length_c     9.07866
_cell_angle_alpha  90.00000
_cell_angle_beta   113.89761
_cell_angle_gamma  90.00000
_cell_volume       575.05620
_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 0.10826 0.57286 0.21652 1.00000
  Pr2 Pr 0.89174 0.42714 0.78348 1.00000
  Pr3 Pr 0.39174 0.07286 0.78348 1.00000
  Pr4 Pr 0.60826 0.92714 0.21652 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.53255 0.75000 0.56510 1.00000
  Sm4 Sm 0.96745 0.25000 0.43490 1.00000
  Sm5 Sm 0.46745 0.25000 0.43490 1.00000
  Sm6 Sm 0.03255 0.75000 0.56510 1.00000
  Tl1 Tl 0.72170 0.75000 0.94339 1.00000
  Tl2 Tl 0.77830 0.25000 0.05661 1.00000
  Tl3 Tl 0.27830 0.25000 0.05661 1.00000
  Tl4 Tl 0.22170 0.75000 0.94339 1.00000
  Tl5 Tl 0.18723 0.96394 0.37446 1.00000
  Tl6 Tl 0.81277 0.03606 0.62554 1.00000
  Tl7 Tl 0.31277 0.46394 0.62554 1.00000
  Tl8 Tl 0.68723 0.53606 0.37446 1.00000
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