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Pr5(NdTl2)2

Alexandria ALEX

Alex-ID: agm005678167 · Space group: P2/m (#10)

Basic Information

Formula
Pr5(NdTl2)2
Alex-ID
agm005678167
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
344.74
ų
Cell a
3.5809
Å
Cell b
8.9079
Å
Cell c
10.8623
Å
α angle
84.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(NdTl2)2
Pr
5.00 · 45.5%
Nd
2.00 · 18.2%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-0.2094
eV/atom
Corrected total energy
-45.2335
eV
Raw total energy
-45.2335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.9077
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

Nd5Tl3 Pr5Tl3 Nd

Computed at

2023-06-22 10:58:07.253801

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: agm005678167).

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 agm005678167
data_agm005678167
_cell_length_a     3.58094
_cell_length_b     8.90793
_cell_length_c     10.86227
_cell_angle_alpha  84.23803
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.74254
_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 0.00000 0.46399 0.33427 1.00000
  Pr2 Pr 0.00000 0.84027 0.14095 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.15973 0.85905 1.00000
  Pr5 Pr 0.00000 0.53601 0.66573 1.00000
  Nd1 Nd 0.00000 0.91382 0.63740 1.00000
  Nd2 Nd 0.00000 0.08618 0.36260 1.00000
  Tl1 Tl 0.50000 0.24602 0.57992 1.00000
  Tl2 Tl 0.50000 0.79789 0.88028 1.00000
  Tl3 Tl 0.50000 0.75398 0.42008 1.00000
  Tl4 Tl 0.50000 0.20211 0.11972 1.00000
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