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Pm3Dy4Tl

Alexandria ALEX

Alex-ID: agm005998871 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm3Dy4Tl
Alex-ID
agm005998871
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
250.49
ų
Cell a
4.1594
Å
Cell b
4.1594
Å
Cell c
14.4783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy4Tl
Tl
1.00 · 12.5%
Dy
4.00 · 50.0%
Pm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-34.9124
eV
Raw total energy
-34.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9857
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Pm3Dy2Tl3 Pm3Dy5

Computed at

2023-10-03 03:02:51.195113

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: agm005998871).

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 agm005998871
data_agm005998871
_cell_length_a     4.15942
_cell_length_b     4.15942
_cell_length_c     14.47829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.48510
_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
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.88868 1.00000
  Dy2 Dy 0.00000 0.00000 0.11132 1.00000
  Dy3 Dy 0.00000 0.00000 0.36821 1.00000
  Dy4 Dy 0.00000 0.00000 0.63179 1.00000
  Pm1 Pm 0.50000 0.50000 0.24799 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.75201 1.00000
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