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Ac3Pr5Nd4

Alexandria ALEX

Alex-ID: agm003383282 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Pr5Nd4
Alex-ID
agm003383282
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
470.05
ų
Cell a
6.3348
Å
Cell b
8.5707
Å
Cell c
11.6364
Å
α angle
113.28
°
β angle
74.20
°
γ angle
68.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pr5Nd4
Ac
3.00 · 25.0%
Pr
5.00 · 41.7%
Nd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2309
eV/atom
Formation energy
0.2307
eV/atom
Corrected total energy
-52.5655
eV
Raw total energy
-52.5655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
17.7589
Total magnetisation
0.0784
μB

Additional Information

Prototype ID

A3B4C5_100_spg12

Decomposition

PrNd2 Ac Pr

Computed at

2022-02-12 07:15:19.487224

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: agm003383282).

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 agm003383282
data_agm003383282
_cell_length_a     6.33483
_cell_length_b     8.57068
_cell_length_c     11.63640
_cell_angle_alpha  113.28491
_cell_angle_beta   74.20484
_cell_angle_gamma  68.31126
_cell_volume       470.04655
_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 0.40366 0.83052 0.36216 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Ac3 Ac 0.59634 0.16948 0.63784 1.00000
  Pr1 Pr 0.61114 0.93918 0.83854 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.21206 0.48081 0.09508 1.00000
  Pr4 Pr 0.78794 0.51919 0.90492 1.00000
  Pr5 Pr 0.38886 0.06082 0.16146 1.00000
  Nd1 Nd 0.81464 0.26351 0.10721 1.00000
  Nd2 Nd 0.13091 0.00319 0.73498 1.00000
  Nd3 Nd 0.86909 0.99681 0.26502 1.00000
  Nd4 Nd 0.18536 0.73649 0.89279 1.00000
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