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Pr2Nd2Sm2Tl

Alexandria ALEX

Alex-ID: agm017996508 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Nd2Sm2Tl
Alex-ID
agm017996508
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
236.14
ų
Cell a
17.4019
Å
Cell b
17.4019
Å
Cell c
17.4019
Å
α angle
167.78
°
β angle
167.78
°
γ angle
17.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2Sm2Tl
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Tl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-31.5698
eV
Raw total energy
-31.5698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3083
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Nd5Tl3 PrSm4 Pr5Tl3 Nd

Computed at

2025-05-26 18:59:20

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: agm017996508).

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 agm017996508
data_agm017996508
_cell_length_a     17.40195
_cell_length_b     17.40195
_cell_length_c     17.40195
_cell_angle_alpha  167.77851
_cell_angle_beta   167.77851
_cell_angle_gamma  17.31689
_cell_volume       236.14099
_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 0.86421 0.86421 0.00000 1.00000
  Pr2 Pr 0.13579 0.13579 0.00000 1.00000
  Nd1 Nd 0.71259 0.71259 0.00000 1.00000
  Nd2 Nd 0.28741 0.28741 0.00000 1.00000
  Sm1 Sm 0.56145 0.56145 0.00000 1.00000
  Sm2 Sm 0.43855 0.43855 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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