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PmY(TmTl2)2

Alexandria ALEX

Alex-ID: agm021848486 · Space group: R-3m (#166)

Basic Information

Formula
PmY(TmTl2)2
Alex-ID
agm021848486
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.54
ų
Cell a
5.3701
Å
Cell b
5.3701
Å
Cell c
9.3461
Å
α angle
73.02
°
β angle
106.98
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY(TmTl2)2
Pm
1.00 · 12.5%
Y
1.00 · 12.5%
Tm
2.00 · 25.0%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.3339
eV/atom
Corrected total energy
-32.2927
eV
Raw total energy
-32.2927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
6.4352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Y2Tm3Tl4 Pm3Tl5 Tm5Tl4 Pm2Tm3Tl4

Computed at

2025-07-01 14:22:04

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: agm021848486).

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 agm021848486
data_agm021848486
_cell_length_a     5.37008
_cell_length_b     5.37008
_cell_length_c     9.34611
_cell_angle_alpha  73.02486
_cell_angle_beta   106.97514
_cell_angle_gamma  120.10233
_cell_volume       219.53582
_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 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25012 0.74988 0.75129 1.00000
  Tm2 Tm 0.74988 0.25012 0.24871 1.00000
  Tl1 Tl 0.87549 0.12451 0.62820 1.00000
  Tl2 Tl 0.62621 0.37379 0.87796 1.00000
  Tl3 Tl 0.12451 0.87549 0.37180 1.00000
  Tl4 Tl 0.37379 0.62621 0.12204 1.00000
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