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Pr2NdTl2

Alexandria ALEX

Alex-ID: agm003389072 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2NdTl2
Alex-ID
agm003389072
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.22
ų
Cell a
4.7592
Å
Cell b
4.7592
Å
Cell c
8.0248
Å
α angle
107.14
°
β angle
107.14
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdTl2
Pr
2.00 · 40.0%
Nd
1.00 · 20.0%
Tl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1865
eV/atom
Formation energy
-0.1453
eV/atom
Corrected total energy
-19.7994
eV
Raw total energy
-19.7994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5378
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Pr3NdTl4 Nd5Tl3 Pr5Tl3

Computed at

2022-02-11 18:26:46.490547

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: agm003389072).

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 agm003389072
data_agm003389072
_cell_length_a     4.75925
_cell_length_b     4.75921
_cell_length_c     8.02483
_cell_angle_alpha  107.13591
_cell_angle_beta   107.13621
_cell_angle_gamma  90.05428
_cell_volume       165.21631
_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 0.24977 0.75023 0.50000 1.00000
  Pr2 Pr 0.75023 0.24977 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.59763 0.59763 0.19383 1.00000
  Tl2 Tl 0.40237 0.40237 0.80617 1.00000
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