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Ac2Pr8Nd3

Alexandria ALEX

Alex-ID: agm005609040 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pr8Nd3
Alex-ID
agm005609040
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
490.40
ų
Cell a
6.4104
Å
Cell b
9.1488
Å
Cell c
9.1488
Å
α angle
83.54
°
β angle
72.98
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr8Nd3
Ac
2.00 · 15.4%
Pr
8.00 · 61.5%
Nd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
0.1656
eV/atom
Corrected total energy
-58.6524
eV
Raw total energy
-58.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7852
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

PrNd2 Ac Pr

Computed at

2023-06-16 06:15:29.212961

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: agm005609040).

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 agm005609040
data_agm005609040
_cell_length_a     6.41042
_cell_length_b     9.14881
_cell_length_c     9.14881
_cell_angle_alpha  83.53768
_cell_angle_beta   72.98440
_cell_angle_gamma  72.98439
_cell_volume       490.39661
_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 0.35619 0.29699 0.29699 1.00000
  Ac2 Ac 0.64381 0.70301 0.70301 1.00000
  Pr1 Pr 0.22602 0.56924 0.56924 1.00000
  Pr2 Pr 0.77398 0.43076 0.43076 1.00000
  Pr3 Pr 0.95946 0.15032 0.15032 1.00000
  Pr4 Pr 0.04054 0.84968 0.84968 1.00000
  Pr5 Pr 0.67790 0.57639 0.08382 1.00000
  Pr6 Pr 0.67790 0.08382 0.57639 1.00000
  Pr7 Pr 0.32210 0.91618 0.42361 1.00000
  Pr8 Pr 0.32210 0.42361 0.91618 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.24550 0.75450 1.00000
  Nd3 Nd 1.00000 0.75450 0.24550 1.00000
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