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Pm3(Nd4Dy)2

Alexandria ALEX

Alex-ID: agm003357041 · Space group: Cmmm (#65)

Basic Information

Formula
Pm3(Nd4Dy)2
Alex-ID
agm003357041
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
463.27
ų
Cell a
5.8177
Å
Cell b
7.7487
Å
Cell c
10.9828
Å
α angle
110.66
°
β angle
90.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Nd4Dy)2
Pm
3.00 · 23.1%
Nd
8.00 · 61.5%
Dy
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2151
eV/atom
Formation energy
0.2124
eV/atom
Corrected total energy
-58.8777
eV
Raw total energy
-58.8777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

Pm3NdDy4 Pm2Nd Nd

Computed at

2022-02-03 08:30:23.315347

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: agm003357041).

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 agm003357041
data_agm003357041
_cell_length_a     5.81775
_cell_length_b     7.74868
_cell_length_c     10.98282
_cell_angle_alpha  110.65645
_cell_angle_beta   90.04328
_cell_angle_gamma  90.00000
_cell_volume       463.27464
_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
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 1.00000 0.28735 0.00000 1.00000
  Pm3 Pm 0.00000 0.71265 1.00000 1.00000
  Nd1 Nd 0.00163 0.67407 0.34813 1.00000
  Nd2 Nd 0.99837 0.32593 0.65187 1.00000
  Nd3 Nd 0.99909 0.13432 0.26863 1.00000
  Nd4 Nd 0.00091 0.86568 0.73137 1.00000
  Nd5 Nd 0.49969 0.60040 0.78543 1.00000
  Nd6 Nd 0.49969 0.18502 0.78543 1.00000
  Nd7 Nd 0.50031 0.81498 0.21457 1.00000
  Nd8 Nd 0.50031 0.39960 0.21457 1.00000
  Dy1 Dy 0.49793 0.24115 0.48230 1.00000
  Dy2 Dy 0.50207 0.75885 0.51770 1.00000
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