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Ac3Pr8Nd3

Alexandria ALEX

Alex-ID: agm005685012 · Space group: Immm (#71)

Basic Information

Formula
Ac3Pr8Nd3
Alex-ID
agm005685012
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
535.72
ų
Cell a
5.9259
Å
Cell b
10.2141
Å
Cell c
10.2141
Å
α angle
102.26
°
β angle
73.14
°
γ angle
73.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pr8Nd3
Ac
3.00 · 21.4%
Pr
8.00 · 57.1%
Nd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1148
eV/atom
Formation energy
0.1148
eV/atom
Corrected total energy
-63.3073
eV
Raw total energy
-63.3073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
19.8936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

PrNd2 Ac Pr

Computed at

2023-06-29 11:24:19.973829

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: agm005685012).

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 agm005685012
data_agm005685012
_cell_length_a     5.92591
_cell_length_b     10.21413
_cell_length_c     10.21413
_cell_angle_alpha  102.26038
_cell_angle_beta   73.13703
_cell_angle_gamma  73.13703
_cell_volume       535.72229
_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 0.81585 0.18415 0.18415 1.00000
  Ac3 Ac 0.18415 0.81585 0.81585 1.00000
  Pr1 Pr 0.65977 0.11556 0.56491 1.00000
  Pr2 Pr 0.34023 0.88444 0.43509 1.00000
  Pr3 Pr 0.65977 0.56491 0.11556 1.00000
  Pr4 Pr 0.34023 0.43509 0.88444 1.00000
  Pr5 Pr 0.83638 0.76703 0.56020 1.00000
  Pr6 Pr 0.16362 0.23297 0.43980 1.00000
  Pr7 Pr 0.83638 0.56020 0.76703 1.00000
  Pr8 Pr 0.16362 0.43980 0.23297 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.80835 0.19165 1.00000
  Nd3 Nd 1.00000 0.19165 0.80835 1.00000
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