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PmY2Tl3

Alexandria ALEX

Alex-ID: agm040256276 · Space group: Cmmm (#65)

Basic Information

Formula
PmY2Tl3
Alex-ID
agm040256276
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
336.65
ų
Cell a
8.3593
Å
Cell b
8.3593
Å
Cell c
8.0155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY2Tl3
Pm
2.00 · 16.7%
Y
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.3784
eV/atom
Corrected total energy
-54.0920
eV
Raw total energy
-54.0919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.9676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

PmYTl2 PmY3Tl4

Computed at

2025-02-28 21:57:51

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: agm040256276).

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 agm040256276
data_agm040256276
_cell_length_a     8.35926
_cell_length_b     8.35926
_cell_length_c     8.01550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05422
_cell_volume       336.65365
_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 0.83427 0.16573 0.50000 1.00000
  Pm2 Pm 0.16573 0.83427 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.83183 0.16817 0.00000 1.00000
  Y4 Y 0.16817 0.83183 0.00000 1.00000
  Tl1 Tl 0.33511 0.66489 0.24573 1.00000
  Tl2 Tl 0.00000 0.00000 0.75498 1.00000
  Tl3 Tl 0.66489 0.33511 0.75427 1.00000
  Tl4 Tl 0.33511 0.66489 0.75427 1.00000
  Tl5 Tl 0.66489 0.33511 0.24573 1.00000
  Tl6 Tl 0.00000 0.00000 0.24502 1.00000
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