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Pm(SmTl)5

Alexandria ALEX

Alex-ID: agm003673976 · Space group: C2/m (#12)

Basic Information

Formula
Pm(SmTl)5
Alex-ID
agm003673976
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.97
ų
Cell a
6.0375
Å
Cell b
8.7803
Å
Cell c
7.1876
Å
α angle
97.87
°
β angle
90.00
°
γ angle
110.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(SmTl)5
Pm
1.00 · 9.1%
Sm
5.00 · 45.5%
Tl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2256
eV/atom
Formation energy
-0.1321
eV/atom
Corrected total energy
-41.6523
eV
Raw total energy
-41.6523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.5316
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

PmSm3Tl4 PmSmTl2 Sm5Tl3

Computed at

2022-04-09 16:14:39.506798

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: agm003673976).

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 agm003673976
data_agm003673976
_cell_length_a     6.03748
_cell_length_b     8.78026
_cell_length_c     7.18762
_cell_angle_alpha  97.87029
_cell_angle_beta   90.00000
_cell_angle_gamma  110.10914
_cell_volume       353.96848
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.64008 0.28016 0.40452 1.00000
  Sm2 Sm 0.67833 0.35666 0.91533 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.32167 0.64334 0.08467 1.00000
  Sm5 Sm 0.35992 0.71984 0.59548 1.00000
  Tl1 Tl 0.82574 0.65147 0.26725 1.00000
  Tl2 Tl 0.83267 0.66534 0.71640 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.16733 0.33466 0.28360 1.00000
  Tl5 Tl 0.17426 0.34853 0.73275 1.00000
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