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AcPm(NdDy2)2

Alexandria ALEX

Alex-ID: agm004866495 · Space group: Imma (#74)

Basic Information

Formula
AcPm(NdDy2)2
Alex-ID
agm004866495
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
562.92
ų
Cell a
9.6761
Å
Cell b
9.6761
Å
Cell c
12.0125
Å
α angle
128.37
°
β angle
128.37
°
γ angle
88.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm(NdDy2)2
Ac
2.00 · 12.5%
Pm
2.00 · 12.5%
Nd
4.00 · 25.0%
Dy
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4234
eV/atom
Formation energy
0.4187
eV/atom
Corrected total energy
-66.9375
eV
Raw total energy
-66.9375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
37.8422
Total magnetisation
1.5817
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

PmNdDy4 PmNd3Dy4 Ac

Computed at

2023-02-07 21:15:05.982861

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: agm004866495).

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 agm004866495
data_agm004866495
_cell_length_a     9.67608
_cell_length_b     9.67607
_cell_length_c     12.01253
_cell_angle_alpha  128.37327
_cell_angle_beta   128.37329
_cell_angle_gamma  88.35901
_cell_volume       562.91885
_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 0.50000 0.00001 1.00000
  Ac2 Ac 1.00000 0.50000 0.49999 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.99999 0.00000 1.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.26206 0.76421 0.01312 1.00000
  Dy2 Dy 0.73578 0.23795 0.48688 1.00000
  Dy3 Dy 0.26421 0.76204 0.51312 1.00000
  Dy4 Dy 0.73796 0.23579 0.98688 1.00000
  Dy5 Dy 0.74285 0.75884 0.99977 1.00000
  Dy6 Dy 0.74116 0.75715 0.50023 1.00000
  Dy7 Dy 0.25884 0.24286 0.49977 1.00000
  Dy8 Dy 0.25715 0.24116 0.00023 1.00000
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