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Ac2Pr5Nd12

Alexandria ALEX

Alex-ID: agm005686636 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pr5Nd12
Alex-ID
agm005686636
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
698.93
ų
Cell a
11.9102
Å
Cell b
9.0117
Å
Cell c
9.7329
Å
α angle
70.12
°
β angle
90.00
°
γ angle
131.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr5Nd12
Ac
2.00 · 10.5%
Pr
5.00 · 26.3%
Nd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
0.1055
eV/atom
Corrected total energy
-87.4003
eV
Raw total energy
-87.4003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.5863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

PrNd2 Ac Nd

Computed at

2023-06-26 05:35:31.283345

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: agm005686636).

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 agm005686636
data_agm005686636
_cell_length_a     11.91017
_cell_length_b     9.01173
_cell_length_c     9.73287
_cell_angle_alpha  70.11605
_cell_angle_beta   89.99998
_cell_angle_gamma  131.36200
_cell_volume       698.93099
_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 0.73651 0.00000 1.00000 1.00000
  Ac2 Ac 0.26349 1.00000 0.00000 1.00000
  Pr1 Pr 0.19039 0.38078 0.67277 1.00000
  Pr2 Pr 0.30903 0.61806 0.23916 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.69097 0.38194 0.76084 1.00000
  Pr5 Pr 0.80961 0.61922 0.32723 1.00000
  Nd1 Nd 0.12925 0.25850 0.05455 1.00000
  Nd2 Nd 0.05572 0.61946 0.80433 1.00000
  Nd3 Nd 0.56373 0.61946 0.80433 1.00000
  Nd4 Nd 0.17073 0.78356 0.42622 1.00000
  Nd5 Nd 0.61283 0.78356 0.42622 1.00000
  Nd6 Nd 0.42596 0.85192 0.77362 1.00000
  Nd7 Nd 0.57404 0.14808 0.22638 1.00000
  Nd8 Nd 0.82927 0.21644 0.57378 1.00000
  Nd9 Nd 0.38717 0.21644 0.57378 1.00000
  Nd10 Nd 0.94428 0.38054 0.19567 1.00000
  Nd11 Nd 0.43627 0.38054 0.19567 1.00000
  Nd12 Nd 0.87075 0.74150 0.94545 1.00000
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