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Pm2NdDy2

Alexandria ALEX

Alex-ID: agm043441251 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2NdDy2
Alex-ID
agm043441251
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.95
ų
Cell a
12.9863
Å
Cell b
12.9863
Å
Cell c
12.9863
Å
α angle
163.97
°
β angle
163.97
°
γ angle
22.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdDy2
Pm
2.00 · 40.0%
Nd
1.00 · 20.0%
Dy
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-23.3979
eV
Raw total energy
-23.3979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2432
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_518_spg71

Decomposition

Pm3NdDy4 Pm2Nd Nd

Computed at

2025-04-15 02:10:24

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: agm043441251).

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 agm043441251
data_agm043441251
_cell_length_a     12.98632
_cell_length_b     12.98632
_cell_length_c     12.98632
_cell_angle_alpha  163.97104
_cell_angle_beta   163.97104
_cell_angle_gamma  22.74354
_cell_volume       166.94675
_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 0.80083 0.80083 0.00000 1.00000
  Pm2 Pm 0.19917 0.19917 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.59966 0.59966 0.00000 1.00000
  Dy2 Dy 0.40034 0.40034 0.00000 1.00000
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