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Ac5(PrNd2)2

Alexandria ALEX

Alex-ID: agm005647437 · Space group: P2/m (#10)

Basic Information

Formula
Ac5(PrNd2)2
Alex-ID
agm005647437
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
445.23
ų
Cell a
3.7332
Å
Cell b
12.6940
Å
Cell c
16.0745
Å
α angle
144.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(PrNd2)2
Ac
5.00 · 45.5%
Pr
2.00 · 18.2%
Nd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
0.1378
eV/atom
Corrected total energy
-47.6837
eV
Raw total energy
-47.6837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_896_spg10

Decomposition

PrNd2 Ac

Computed at

2023-06-22 10:14:17.908233

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: agm005647437).

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 agm005647437
data_agm005647437
_cell_length_a     3.73324
_cell_length_b     12.69404
_cell_length_c     16.07448
_cell_angle_alpha  144.23435
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       445.23157
_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 0.00000 0.59223 0.27845 1.00000
  Ac2 Ac 0.00000 0.22347 0.19812 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.77653 0.80188 1.00000
  Ac5 Ac 0.00000 0.40777 0.72155 1.00000
  Pr1 Pr 0.00000 0.02938 0.64726 1.00000
  Pr2 Pr 0.00000 0.97062 0.35274 1.00000
  Nd1 Nd 0.50000 0.67948 0.53610 1.00000
  Nd2 Nd 0.50000 0.15611 0.92402 1.00000
  Nd3 Nd 0.50000 0.32052 0.46390 1.00000
  Nd4 Nd 0.50000 0.84389 0.07598 1.00000
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