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Pm2Sm6Y3Tl

Alexandria ALEX

Alex-ID: agm004629962 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm6Y3Tl
Alex-ID
agm004629962
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.88
ų
Cell a
6.2022
Å
Cell b
6.2022
Å
Cell c
11.8687
Å
α angle
95.02
°
β angle
95.02
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm6Y3Tl
Pm
2.00 · 16.7%
Sm
6.00 · 50.0%
Y
3.00 · 25.0%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.0223
eV/atom
Corrected total energy
-59.8654
eV
Raw total energy
-59.8654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
14.5781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pm3SmY4 Sm2Y PmSm2 Y5Tl3

Computed at

2022-06-30 18:00:03.752085

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: agm004629962).

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 agm004629962
data_agm004629962
_cell_length_a     6.20224
_cell_length_b     6.20224
_cell_length_c     11.86870
_cell_angle_alpha  95.01884
_cell_angle_beta   95.01884
_cell_angle_gamma  120.09984
_cell_volume       388.88450
_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 0.33391 0.66609 0.00000 1.00000
  Pm2 Pm 0.66609 0.33391 0.00000 1.00000
  Sm1 Sm 0.91701 0.58985 0.75047 1.00000
  Sm2 Sm 0.75617 0.75617 0.25059 1.00000
  Sm3 Sm 0.08299 0.41015 0.24953 1.00000
  Sm4 Sm 0.58985 0.91701 0.75047 1.00000
  Sm5 Sm 0.24383 0.24383 0.74941 1.00000
  Sm6 Sm 0.41015 0.08299 0.24953 1.00000
  Y1 Y 0.16693 0.83307 0.50000 1.00000
  Y2 Y 0.83307 0.16693 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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