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Pr3(Nd2Th)2

Alexandria ALEX

Alex-ID: agm005652630 · Space group: P-1 (#2)

Basic Information

Formula
Pr3(Nd2Th)2
Alex-ID
agm005652630
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
628.48
ų
Cell a
7.3503
Å
Cell b
8.1928
Å
Cell c
13.2143
Å
α angle
86.40
°
β angle
123.55
°
γ angle
76.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Nd2Th)2
Pr
6.00 · 33.3%
Nd
8.00 · 44.4%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
0.0562
eV/atom
Corrected total energy
-95.5607
eV
Raw total energy
-95.5607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
29.2994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_797_spg2

Decomposition

Pr PrNd2 Th

Computed at

2023-06-28 05:16:59.421523

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: agm005652630).

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 agm005652630
data_agm005652630
_cell_length_a     7.35033
_cell_length_b     8.19280
_cell_length_c     13.21429
_cell_angle_alpha  86.39954
_cell_angle_beta   123.55228
_cell_angle_gamma  76.93088
_cell_volume       628.47625
_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 0.19414 0.83667 0.27926 1.00000
  Pr2 Pr 0.36653 0.82136 0.94716 1.00000
  Pr3 Pr 0.80586 0.16333 0.72074 1.00000
  Pr4 Pr 0.63347 0.17864 0.05284 1.00000
  Pr5 Pr 0.25437 0.49981 0.49744 1.00000
  Pr6 Pr 0.74563 0.50019 0.50256 1.00000
  Nd1 Nd 0.69376 0.83472 0.27727 1.00000
  Nd2 Nd 0.86132 0.82283 0.94252 1.00000
  Nd3 Nd 0.30624 0.16528 0.72273 1.00000
  Nd4 Nd 0.13868 0.17717 0.05748 1.00000
  Nd5 Nd 0.97750 0.16644 0.38942 1.00000
  Nd6 Nd 0.58470 0.50489 0.83381 1.00000
  Nd7 Nd 0.02250 0.83356 0.61058 1.00000
  Nd8 Nd 0.41530 0.49511 0.16619 1.00000
  Th1 Th 0.46374 0.16462 0.38814 1.00000
  Th2 Th 0.07436 0.50420 0.82956 1.00000
  Th3 Th 0.53626 0.83538 0.61186 1.00000
  Th4 Th 0.92564 0.49580 0.17044 1.00000
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