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Ac2Pr3Nd8

Alexandria ALEX

Alex-ID: agm005609061 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pr3Nd8
Alex-ID
agm005609061
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
485.72
ų
Cell a
6.3952
Å
Cell b
9.1162
Å
Cell c
9.1163
Å
α angle
83.48
°
β angle
72.98
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr3Nd8
Ac
2.00 · 15.4%
Pr
3.00 · 23.1%
Nd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
0.1658
eV/atom
Corrected total energy
-58.5929
eV
Raw total energy
-58.5928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

PrNd2 Ac Nd

Computed at

2023-06-16 05:53:54.606342

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: agm005609061).

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 agm005609061
data_agm005609061
_cell_length_a     6.39517
_cell_length_b     9.11625
_cell_length_c     9.11625
_cell_angle_alpha  83.48027
_cell_angle_beta   72.98103
_cell_angle_gamma  72.98103
_cell_volume       485.72143
_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
  Ac1 Ac 0.35640 0.29749 0.29749 1.00000
  Ac2 Ac 0.64360 0.70251 0.70251 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 1.00000 0.24340 0.75660 1.00000
  Pr3 Pr 0.00000 0.75660 0.24340 1.00000
  Nd1 Nd 0.22523 0.56887 0.56887 1.00000
  Nd2 Nd 0.77477 0.43113 0.43113 1.00000
  Nd3 Nd 0.96072 0.15266 0.15266 1.00000
  Nd4 Nd 0.03928 0.84734 0.84734 1.00000
  Nd5 Nd 0.68059 0.57395 0.08282 1.00000
  Nd6 Nd 0.68059 0.08282 0.57395 1.00000
  Nd7 Nd 0.31941 0.91718 0.42605 1.00000
  Nd8 Nd 0.31941 0.42605 0.91718 1.00000
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