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Pr3Nd5Th2

Alexandria ALEX

Alex-ID: agm005607285 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr3Nd5Th2
Alex-ID
agm005607285
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
702.99
ų
Cell a
10.2266
Å
Cell b
10.2299
Å
Cell c
11.2508
Å
α angle
129.39
°
β angle
129.39
°
γ angle
66.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd5Th2
Pr
6.00 · 30.0%
Nd
10.00 · 50.0%
Th
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2142
eV/atom
Formation energy
0.2140
eV/atom
Corrected total energy
-101.8362
eV
Raw total energy
-101.8362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
31.8186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Pr PrNd2 Th

Computed at

2023-06-25 06:09:06.556162

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: agm005607285).

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 agm005607285
data_agm005607285
_cell_length_a     10.22663
_cell_length_b     10.22989
_cell_length_c     11.25083
_cell_angle_alpha  129.39303
_cell_angle_beta   129.38653
_cell_angle_gamma  66.66715
_cell_volume       702.98896
_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 0.23793 0.98793 0.97585 1.00000
  Pr2 Pr 0.76207 0.01207 0.02415 1.00000
  Pr3 Pr 0.72492 0.47575 0.25025 1.00000
  Pr4 Pr 0.27508 0.52425 0.74975 1.00000
  Pr5 Pr 0.02533 0.77450 0.25025 1.00000
  Pr6 Pr 0.97467 0.22550 0.74975 1.00000
  Nd1 Nd 0.27579 0.52579 0.05158 1.00000
  Nd2 Nd 0.72421 0.47421 0.94842 1.00000
  Nd3 Nd 0.02605 0.77605 0.55210 1.00000
  Nd4 Nd 0.51268 0.26268 0.52535 1.00000
  Nd5 Nd 0.97395 0.22395 0.44790 1.00000
  Nd6 Nd 0.48732 0.73732 0.47465 1.00000
  Nd7 Nd 0.87376 0.62468 0.74867 1.00000
  Nd8 Nd 0.12624 0.37532 0.25133 1.00000
  Nd9 Nd 0.37490 0.12399 0.74867 1.00000
  Nd10 Nd 0.62510 0.87601 0.25133 1.00000
  Th1 Th 0.77911 0.03024 0.74902 1.00000
  Th2 Th 0.22089 0.96976 0.25098 1.00000
  Th3 Th 0.46992 0.71878 0.74902 1.00000
  Th4 Th 0.53008 0.28122 0.25098 1.00000
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