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Pm3Sm8Tl

Alexandria ALEX

Alex-ID: agm006012091 · Space group: I-42m (#121)

Basic Information

Formula
Pm3Sm8Tl
Alex-ID
agm006012091
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
438.21
ų
Cell a
8.4352
Å
Cell b
8.4352
Å
Cell c
8.4352
Å
α angle
94.11
°
β angle
117.66
°
γ angle
117.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm8Tl
Pm
3.00 · 25.0%
Sm
8.00 · 66.7%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5356
eV/atom
Formation energy
0.4647
eV/atom
Corrected total energy
-48.8296
eV
Raw total energy
-48.8296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
18.5359
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

Sm5Tl3 PmSm2 Sm

Computed at

2023-09-14 10:47:32

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: agm006012091).

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 agm006012091
data_agm006012091
_cell_length_a     8.43519
_cell_length_b     8.43519
_cell_length_c     8.43519
_cell_angle_alpha  94.11000
_cell_angle_beta   117.65615
_cell_angle_gamma  117.65615
_cell_volume       438.20954
_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
  Pm1 Pm 0.50000 0.75000 0.25000 1.00000
  Pm2 Pm 0.50000 0.25000 0.75000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50767 0.27076 0.27076 1.00000
  Sm2 Sm 0.49233 0.76309 0.76309 1.00000
  Sm3 Sm 0.00000 0.72924 0.23691 1.00000
  Sm4 Sm 0.00000 0.23691 0.72924 1.00000
  Sm5 Sm 0.25339 0.38044 0.38044 1.00000
  Sm6 Sm 0.74661 0.12705 0.12705 1.00000
  Sm7 Sm 1.00000 0.61956 0.87295 1.00000
  Sm8 Sm 0.00000 0.87295 0.61956 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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