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PmDy3Tl4

Alexandria ALEX

Alex-ID: agm027336497 · Space group: R-3m (#166)

Basic Information

Formula
PmDy3Tl4
Alex-ID
agm027336497
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.69
ų
Cell a
5.3953
Å
Cell b
5.3953
Å
Cell c
9.3775
Å
α angle
73.07
°
β angle
106.93
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy3Tl4
Pm
1.00 · 12.5%
Dy
3.00 · 37.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.3484
eV/atom
Corrected total energy
-30.8145
eV
Raw total energy
-30.8145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.8609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1726_spg1

Decomposition

PmDy3Tl4

Computed at

2025-02-21 22:54:51

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: agm027336497).

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 agm027336497
data_agm027336497
_cell_length_a     5.39525
_cell_length_b     5.39525
_cell_length_c     9.37753
_cell_angle_alpha  73.07202
_cell_angle_beta   106.92798
_cell_angle_gamma  119.97274
_cell_volume       222.69287
_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 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.25069 0.74931 0.25138 1.00000
  Dy3 Dy 0.74931 0.25069 0.74862 1.00000
  Tl1 Tl 0.87637 0.12363 0.12838 1.00000
  Tl2 Tl 0.62636 0.37364 0.37821 1.00000
  Tl3 Tl 0.12363 0.87637 0.87162 1.00000
  Tl4 Tl 0.37364 0.62636 0.62179 1.00000
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