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AcPr3Nd4

Alexandria ALEX

Alex-ID: agm006036765 · Space group: Pmna (#53)

Basic Information

Formula
AcPr3Nd4
Alex-ID
agm006036765
Elements
3
Sites
16
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
587.55
ų
Cell a
7.4581
Å
Cell b
7.4547
Å
Cell c
10.5679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr3Nd4
Pr
6.00 · 37.5%
Ac
2.00 · 12.5%
Nd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-74.7334
eV
Raw total energy
-74.7334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
25.8901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

PrNd2 Ac Pr

Computed at

2023-10-03 15:02:59.537696

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: agm006036765).

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 agm006036765
data_agm006036765
_cell_length_a     7.45813
_cell_length_b     7.45466
_cell_length_c     10.56785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       587.54982
_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
  Pr1 Pr 0.00004 0.31076 0.00000 1.00000
  Pr2 Pr 0.24612 0.06059 0.74998 1.00000
  Pr3 Pr 0.75388 0.56059 0.75002 1.00000
  Pr4 Pr 0.99996 0.81076 0.50000 1.00000
  Pr5 Pr 0.75388 0.56059 0.24998 1.00000
  Pr6 Pr 0.24612 0.06059 0.25002 1.00000
  Ac1 Ac 0.49974 0.81051 0.00000 1.00000
  Ac2 Ac 0.50026 0.31051 0.50000 1.00000
  Nd1 Nd 0.99974 0.81062 0.00000 1.00000
  Nd2 Nd 0.49995 0.31053 0.00000 1.00000
  Nd3 Nd 0.75372 0.06056 0.75005 1.00000
  Nd4 Nd 0.24628 0.56056 0.74995 1.00000
  Nd5 Nd 0.50005 0.81053 0.50000 1.00000
  Nd6 Nd 0.00026 0.31062 0.50000 1.00000
  Nd7 Nd 0.24628 0.56056 0.25005 1.00000
  Nd8 Nd 0.75372 0.06056 0.24995 1.00000
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