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Ac3Pr3Nd8

Alexandria ALEX

Alex-ID: agm005685019 · Space group: Immm (#71)

Basic Information

Formula
Ac3Pr3Nd8
Alex-ID
agm005685019
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
531.72
ų
Cell a
5.9111
Å
Cell b
10.1860
Å
Cell c
10.1860
Å
α angle
102.17
°
β angle
73.13
°
γ angle
73.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pr3Nd8
Ac
3.00 · 21.4%
Pr
3.00 · 21.4%
Nd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
0.1151
eV/atom
Corrected total energy
-63.2444
eV
Raw total energy
-63.2443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
20.5966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

PrNd2 Ac Nd

Computed at

2023-06-29 11:15:28.450720

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: agm005685019).

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 agm005685019
data_agm005685019
_cell_length_a     5.91106
_cell_length_b     10.18600
_cell_length_c     10.18600
_cell_angle_alpha  102.17176
_cell_angle_beta   73.13271
_cell_angle_gamma  73.13270
_cell_volume       531.72149
_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 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.81497 0.18503 0.18503 1.00000
  Ac3 Ac 0.18503 0.81497 0.81497 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 1.00000 0.80746 0.19254 1.00000
  Pr3 Pr 0.00000 0.19254 0.80746 1.00000
  Nd1 Nd 0.66091 0.11546 0.56272 1.00000
  Nd2 Nd 0.33909 0.88454 0.43728 1.00000
  Nd3 Nd 0.66091 0.56272 0.11546 1.00000
  Nd4 Nd 0.33909 0.43728 0.88454 1.00000
  Nd5 Nd 0.83698 0.76601 0.56003 1.00000
  Nd6 Nd 0.16302 0.23399 0.43997 1.00000
  Nd7 Nd 0.83698 0.56003 0.76601 1.00000
  Nd8 Nd 0.16302 0.43997 0.23399 1.00000
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