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PrNd2YTl4

Alexandria ALEX

Alex-ID: agm040648995 · Space group: P4/mmm (#123)

Basic Information

Formula
PrNd2YTl4
Alex-ID
agm040648995
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
469.41
ų
Cell a
7.7624
Å
Cell b
7.7624
Å
Cell c
7.7904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2YTl4
Pr
2.00 · 12.5%
Nd
4.00 · 25.0%
Y
2.00 · 12.5%
Tl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.3888
eV/atom
Corrected total energy
-66.7352
eV
Raw total energy
-66.7352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.9684
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

PrYTl2 Nd3YTl4 PrNdTl2

Computed at

2025-02-22 13:07:40

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: agm040648995).

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 agm040648995
data_agm040648995
_cell_length_a     7.76242
_cell_length_b     7.76242
_cell_length_c     7.79043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       469.41433
_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
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75592 0.75592 0.75142 1.00000
  Tl2 Tl 0.75592 0.75592 0.24858 1.00000
  Tl3 Tl 0.24408 0.24408 0.75142 1.00000
  Tl4 Tl 0.24408 0.24408 0.24858 1.00000
  Tl5 Tl 0.75592 0.24408 0.75142 1.00000
  Tl6 Tl 0.24408 0.75592 0.75142 1.00000
  Tl7 Tl 0.75592 0.24408 0.24858 1.00000
  Tl8 Tl 0.24408 0.75592 0.24858 1.00000
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