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Pr5(NdTl)4

Alexandria ALEX

Alex-ID: agm005717618 · Space group: I4/m (#87)

Basic Information

Formula
Pr5(NdTl)4
Alex-ID
agm005717618
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
426.52
ų
Cell a
5.2493
Å
Cell b
9.3884
Å
Cell c
9.3884
Å
α angle
85.52
°
β angle
73.77
°
γ angle
73.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(NdTl)4
Pr
5.00 · 38.5%
Nd
4.00 · 30.8%
Tl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.2449
eV/atom
Corrected total energy
-55.6578
eV
Raw total energy
-55.6578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_12_spg87

Decomposition

Nd5Tl3 Pr5Tl3 Nd

Computed at

2023-07-01 00:51:41.910136

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: agm005717618).

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 agm005717618
data_agm005717618
_cell_length_a     5.24929
_cell_length_b     9.38842
_cell_length_c     9.38842
_cell_angle_alpha  85.51748
_cell_angle_beta   73.76593
_cell_angle_gamma  73.76593
_cell_volume       426.52357
_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 0.69174 0.90820 0.70833 1.00000
  Pr2 Pr 0.30826 0.09180 0.29167 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.59993 0.70833 0.09180 1.00000
  Pr5 Pr 0.40007 0.29167 0.90820 1.00000
  Nd1 Nd 0.90829 0.47912 0.70431 1.00000
  Nd2 Nd 0.61259 0.29569 0.47912 1.00000
  Nd3 Nd 0.09171 0.52088 0.29569 1.00000
  Nd4 Nd 0.38741 0.70431 0.52088 1.00000
  Tl1 Tl 0.76797 0.33939 0.12468 1.00000
  Tl2 Tl 0.23203 0.66061 0.87532 1.00000
  Tl3 Tl 0.89264 0.87532 0.33939 1.00000
  Tl4 Tl 0.10736 0.12468 0.66061 1.00000
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