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Ac2PrNd4

Alexandria ALEX

Alex-ID: agm044335925 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2PrNd4
Alex-ID
agm044335925
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
267.33
ų
Cell a
21.2351
Å
Cell b
21.2351
Å
Cell c
21.2351
Å
α angle
10.33
°
β angle
10.33
°
γ angle
10.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PrNd4
Ac
2.00 · 28.6%
Pr
1.00 · 14.3%
Nd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
0.0660
eV/atom
Corrected total energy
-31.6284
eV
Raw total energy
-31.6284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_85_spg160

Decomposition

PrNd2 Ac Nd

Computed at

2025-06-27 13:22:01

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: agm044335925).

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 agm044335925
data_agm044335925
_cell_length_a     21.23510
_cell_length_b     21.23510
_cell_length_c     21.23510
_cell_angle_alpha  10.32916
_cell_angle_beta   10.32916
_cell_angle_gamma  10.32916
_cell_volume       267.32694
_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 0.57170 0.57170 0.57170 1.00000
  Ac2 Ac 0.42830 0.42830 0.42830 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.85643 0.85643 0.85643 1.00000
  Nd2 Nd 0.71307 0.71307 0.71307 1.00000
  Nd3 Nd 0.28693 0.28693 0.28693 1.00000
  Nd4 Nd 0.14357 0.14357 0.14357 1.00000
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