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Ac3(PrNd3)2

Alexandria ALEX

Alex-ID: agm005593643 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(PrNd3)2
Alex-ID
agm005593643
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
428.86
ų
Cell a
6.2923
Å
Cell b
6.7561
Å
Cell c
12.2640
Å
α angle
80.11
°
β angle
68.36
°
γ angle
62.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(PrNd3)2
Ac
3.00 · 27.3%
Pr
2.00 · 18.2%
Nd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
0.1675
eV/atom
Corrected total energy
-48.6850
eV
Raw total energy
-48.6850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_298_spg162

Decomposition

PrNd2 Ac Nd

Computed at

2023-06-12 20:03:19.599697

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: agm005593643).

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 agm005593643
data_agm005593643
_cell_length_a     6.29231
_cell_length_b     6.75614
_cell_length_c     12.26398
_cell_angle_alpha  80.11071
_cell_angle_beta   68.35776
_cell_angle_gamma  62.24616
_cell_volume       428.85798
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.32754 0.34491 0.00000 1.00000
  Ac3 Ac 0.67246 0.65509 1.00000 1.00000
  Pr1 Pr 0.14109 0.71781 0.50000 1.00000
  Pr2 Pr 0.85891 0.28219 0.50000 1.00000
  Nd1 Nd 0.51170 0.68812 0.70943 1.00000
  Nd2 Nd 0.82794 0.00000 0.75780 1.00000
  Nd3 Nd 0.19982 0.31188 0.70943 1.00000
  Nd4 Nd 0.17206 1.00000 0.24220 1.00000
  Nd5 Nd 0.48830 0.31188 0.29057 1.00000
  Nd6 Nd 0.80018 0.68812 0.29057 1.00000
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