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Ac8PrNd5

Alexandria ALEX

Alex-ID: agm006111899 · Space group: P1 (#1)

Basic Information

Formula
Ac8PrNd5
Alex-ID
agm006111899
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
589.27
ų
Cell a
9.4333
Å
Cell b
9.0915
Å
Cell c
9.5934
Å
α angle
120.18
°
β angle
97.92
°
γ angle
113.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8PrNd5
Ac
8.00 · 57.1%
Pr
1.00 · 7.1%
Nd
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
0.1247
eV/atom
Corrected total energy
-59.7675
eV
Raw total energy
-59.7675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
21.1676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_128_spg5

Decomposition

PrNd2 Ac Nd

Computed at

2023-08-11 08:08:54.089702

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: agm006111899).

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 agm006111899
data_agm006111899
_cell_length_a     9.43330
_cell_length_b     9.09151
_cell_length_c     9.59339
_cell_angle_alpha  120.18346
_cell_angle_beta   97.91949
_cell_angle_gamma  113.56831
_cell_volume       589.27343
_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 0.14879 0.67584 0.06116 1.00000
  Ac2 Ac 0.94545 0.07547 0.69605 1.00000
  Ac3 Ac 0.75309 0.43899 0.30745 1.00000
  Ac4 Ac 0.64075 0.32627 0.87202 1.00000
  Ac5 Ac 0.46988 0.61387 0.30345 1.00000
  Ac6 Ac 0.54393 0.85062 0.88520 1.00000
  Ac7 Ac 0.34112 0.27322 0.46592 1.00000
  Ac8 Ac 0.22070 0.82560 0.51213 1.00000
  Pr1 Pr 0.05743 0.44676 0.58951 1.00000
  Nd1 Nd 0.02206 0.24883 0.15426 1.00000
  Nd2 Nd 0.86458 0.87904 0.22839 1.00000
  Nd3 Nd 0.84048 0.68126 0.77582 1.00000
  Nd4 Nd 0.62454 0.09877 0.41948 1.00000
  Nd5 Nd 0.27721 0.06548 0.97915 1.00000
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