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Ac6Pr5Nd

Alexandria ALEX

Alex-ID: agm006118613 · Space group: Immm (#71)

Basic Information

Formula
Ac6Pr5Nd
Alex-ID
agm006118613
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
483.00
ų
Cell a
5.5124
Å
Cell b
10.6630
Å
Cell c
10.1762
Å
α angle
121.60
°
β angle
105.72
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pr5Nd
Pr
5.00 · 41.7%
Ac
6.00 · 50.0%
Nd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
0.0226
eV/atom
Corrected total energy
-53.0713
eV
Raw total energy
-53.0713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
19.7103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

PrNd2 Ac Pr

Computed at

2023-09-03 22:35:29.733148

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: agm006118613).

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 agm006118613
data_agm006118613
_cell_length_a     5.51241
_cell_length_b     10.66304
_cell_length_c     10.17616
_cell_angle_alpha  121.59820
_cell_angle_beta   105.72433
_cell_angle_gamma  89.99189
_cell_volume       483.00382
_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 0.66646 0.16647 0.33295 1.00000
  Pr2 Pr 0.33334 0.33335 0.66669 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66666 0.66665 0.33331 1.00000
  Pr5 Pr 0.33354 0.83353 0.66705 1.00000
  Ac1 Ac 0.83354 0.58374 0.66700 1.00000
  Ac2 Ac 0.83351 0.08326 0.66700 1.00000
  Ac3 Ac 0.50003 0.75046 1.00000 1.00000
  Ac4 Ac 0.49997 0.24954 0.00000 1.00000
  Ac5 Ac 0.16649 0.91674 0.33300 1.00000
  Ac6 Ac 0.16646 0.41626 0.33300 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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