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Pr5(NdTh2)2

Alexandria ALEX

Alex-ID: agm005664053 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(NdTh2)2
Alex-ID
agm005664053
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.20
ų
Cell a
3.4844
Å
Cell b
9.5996
Å
Cell c
12.2041
Å
α angle
84.60
°
β angle
98.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(NdTh2)2
Pr
5.00 · 45.5%
Nd
2.00 · 18.2%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3163
eV/atom
Formation energy
0.3162
eV/atom
Corrected total energy
-59.6759
eV
Raw total energy
-59.6759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_715_spg12

Decomposition

Pr PrNd2 Th

Computed at

2023-06-22 12:06:01.591631

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: agm005664053).

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 agm005664053
data_agm005664053
_cell_length_a     3.48440
_cell_length_b     9.59963
_cell_length_c     12.20408
_cell_angle_alpha  84.60181
_cell_angle_beta   98.20726
_cell_angle_gamma  89.99994
_cell_volume       402.20303
_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 0.84982 0.92495 0.69965 1.00000
  Pr2 Pr 0.15018 0.07505 0.30035 1.00000
  Pr3 Pr 0.87273 0.53271 0.74546 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
  Pr5 Pr 0.12727 0.46729 0.25454 1.00000
  Nd1 Nd 0.26130 0.31446 0.52260 1.00000
  Nd2 Nd 0.73870 0.68554 0.47740 1.00000
  Th1 Th 0.38917 0.21691 0.77833 1.00000
  Th2 Th 0.00246 0.32643 0.00491 1.00000
  Th3 Th 0.61083 0.78309 0.22167 1.00000
  Th4 Th 0.99754 0.67357 0.99509 1.00000
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