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Pm3Sm3Tl2

Alexandria ALEX

Alex-ID: agm003328085 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3Sm3Tl2
Alex-ID
agm003328085
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
521.65
ų
Cell a
5.3698
Å
Cell b
6.7450
Å
Cell c
15.6999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm3Tl2
Pm
6.00 · 37.5%
Sm
6.00 · 37.5%
Tl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.1051
eV/atom
Corrected total energy
-67.9923
eV
Raw total energy
-67.9923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.9850
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C3_82_spg63

Decomposition

PmSm4Tl3 PmSm2 Pm

Computed at

2022-01-22 23:10:05.660366

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: agm003328085).

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 agm003328085
data_agm003328085
_cell_length_a     5.36982
_cell_length_b     6.74502
_cell_length_c     15.69989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.45685
_cell_volume       521.65091
_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 0.95943 0.91886 0.39278 1.00000
  Pm2 Pm 0.04057 0.08114 0.89278 1.00000
  Pm3 Pm 0.95943 0.91886 0.10722 1.00000
  Pm4 Pm 0.04057 0.08114 0.60722 1.00000
  Pm5 Pm 0.72809 0.45617 0.25000 1.00000
  Pm6 Pm 0.27191 0.54383 0.75000 1.00000
  Sm1 Sm 0.63562 0.27124 0.47096 1.00000
  Sm2 Sm 0.36438 0.72876 0.97096 1.00000
  Sm3 Sm 0.63562 0.27124 0.02904 1.00000
  Sm4 Sm 0.36438 0.72876 0.52904 1.00000
  Sm5 Sm 0.44580 0.89159 0.25000 1.00000
  Sm6 Sm 0.55420 0.10841 0.75000 1.00000
  Tl1 Tl 0.78168 0.56336 0.86333 1.00000
  Tl2 Tl 0.21832 0.43664 0.36333 1.00000
  Tl3 Tl 0.78168 0.56336 0.63667 1.00000
  Tl4 Tl 0.21832 0.43664 0.13667 1.00000
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