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Ac2Pr3Nd7

Alexandria ALEX

Alex-ID: agm003353370 · Space group: P2/m (#10)

Basic Information

Formula
Ac2Pr3Nd7
Alex-ID
agm003353370
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
451.19
ų
Cell a
3.7349
Å
Cell b
6.0749
Å
Cell c
19.9157
Å
α angle
93.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr3Nd7
Ac
2.00 · 16.7%
Pr
3.00 · 25.0%
Nd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
0.0958
eV/atom
Corrected total energy
-54.8255
eV
Raw total energy
-54.8255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
15.3922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

PrNd2 Ac Nd

Computed at

2022-02-03 02:30:49.452561

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: agm003353370).

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 agm003353370
data_agm003353370
_cell_length_a     3.73485
_cell_length_b     6.07487
_cell_length_c     19.91575
_cell_angle_alpha  93.13166
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       451.18860
_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 0.70376 0.29383 1.00000
  Ac2 Ac 0.50000 0.29624 0.70617 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.21643 0.37118 1.00000
  Pr3 Pr 0.00000 0.78357 0.62882 1.00000
  Nd1 Nd 0.50000 0.74280 0.46603 1.00000
  Nd2 Nd 0.50000 0.25720 0.53397 1.00000
  Nd3 Nd 0.00000 0.67987 0.14004 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.00000 0.32013 0.85996 1.00000
  Nd6 Nd 0.50000 0.81821 0.83031 1.00000
  Nd7 Nd 0.50000 0.18179 0.16969 1.00000
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