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Pr3NdTl2

Alexandria ALEX

Alex-ID: agm050550699 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Pr3NdTl2
Alex-ID
agm050550699
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
386.07
ų
Cell a
5.3149
Å
Cell b
6.9621
Å
Cell c
10.4336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NdTl2
Pr
6.00 · 50.0%
Nd
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.2705
eV/atom
Corrected total energy
-50.9594
eV
Raw total energy
-50.9594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.9540
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Nd5Tl3 Pr5Tl3 Nd

Computed at

2024-11-30 04:45:02.145835

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: agm050550699).

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 agm050550699
data_agm050550699
_cell_length_a     5.31485
_cell_length_b     6.96207
_cell_length_c     10.43356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.06656
_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 0.95594 0.04449 1.00000
  Pr2 Pr 0.50000 0.45594 0.95551 1.00000
  Pr3 Pr 0.00000 0.05992 0.45498 1.00000
  Pr4 Pr 0.50000 0.32693 0.31617 1.00000
  Pr5 Pr 0.00000 0.55992 0.54502 1.00000
  Pr6 Pr 0.50000 0.82693 0.68383 1.00000
  Nd1 Nd 0.00000 0.18718 0.81500 1.00000
  Nd2 Nd 0.00000 0.68718 0.18500 1.00000
  Tl1 Tl 0.50000 0.29969 0.63681 1.00000
  Tl2 Tl 0.00000 0.21595 0.13371 1.00000
  Tl3 Tl 0.50000 0.79969 0.36319 1.00000
  Tl4 Tl 0.00000 0.71595 0.86629 1.00000
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