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Pr12Nd5Th2

Alexandria ALEX

Alex-ID: agm005649696 · Space group: C2/m (#12)

Basic Information

Formula
Pr12Nd5Th2
Alex-ID
agm005649696
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
688.76
ų
Cell a
7.1922
Å
Cell b
8.9066
Å
Cell c
12.0344
Å
α angle
109.59
°
β angle
107.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Nd5Th2
Pr
12.00 · 63.2%
Nd
5.00 · 26.3%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
0.1507
eV/atom
Corrected total energy
-93.2507
eV
Raw total energy
-93.2507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0007
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

Pr PrNd2 Th

Computed at

2023-06-26 04:45:06.303561

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: agm005649696).

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 agm005649696
data_agm005649696
_cell_length_a     7.19219
_cell_length_b     8.90662
_cell_length_c     12.03438
_cell_angle_alpha  109.59347
_cell_angle_beta   107.38665
_cell_angle_gamma  90.00000
_cell_volume       688.75934
_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 0.86506 0.96008 0.73011 1.00000
  Pr2 Pr 0.45527 0.79351 0.40412 1.00000
  Pr3 Pr 0.94885 0.79351 0.40412 1.00000
  Pr4 Pr 0.36046 0.38496 0.21266 1.00000
  Pr5 Pr 0.85221 0.38496 0.21266 1.00000
  Pr6 Pr 0.54639 0.70355 0.09277 1.00000
  Pr7 Pr 0.45361 0.29645 0.90723 1.00000
  Pr8 Pr 0.63954 0.61504 0.78734 1.00000
  Pr9 Pr 0.14779 0.61504 0.78734 1.00000
  Pr10 Pr 0.54473 0.20649 0.59588 1.00000
  Pr11 Pr 0.05115 0.20649 0.59588 1.00000
  Pr12 Pr 0.13494 0.03992 0.26989 1.00000
  Nd1 Nd 0.75147 0.50910 0.50293 1.00000
  Nd2 Nd 0.64882 0.09617 0.29765 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.35118 0.90383 0.70235 1.00000
  Nd5 Nd 0.24853 0.49090 0.49707 1.00000
  Th1 Th 0.74867 0.00000 0.00000 1.00000
  Th2 Th 0.25133 1.00000 1.00000 1.00000
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