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Pm3Nd5Dy4

Alexandria ALEX

Alex-ID: agm005697953 · Space group: P-1 (#2)

Basic Information

Formula
Pm3Nd5Dy4
Alex-ID
agm005697953
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
404.68
ų
Cell a
7.2465
Å
Cell b
11.4721
Å
Cell c
13.0839
Å
α angle
151.29
°
β angle
56.32
°
γ angle
129.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd5Dy4
Pm
3.00 · 25.0%
Nd
5.00 · 41.7%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-56.3337
eV
Raw total energy
-56.3337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
16.0124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Pm3NdDy4 Nd

Computed at

2023-06-29 12:46:43.649361

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: agm005697953).

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 agm005697953
data_agm005697953
_cell_length_a     7.24649
_cell_length_b     11.47209
_cell_length_c     13.08393
_cell_angle_alpha  151.29083
_cell_angle_beta   56.32162
_cell_angle_gamma  129.23789
_cell_volume       404.68299
_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 0.58748 0.16907 0.33381 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.41252 0.83093 0.66619 1.00000
  Nd1 Nd 0.33550 0.66749 0.83238 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.74845 0.50140 0.00105 1.00000
  Nd4 Nd 0.25155 0.49860 0.99895 1.00000
  Nd5 Nd 0.66450 0.33251 0.16762 1.00000
  Dy1 Dy 0.91722 0.83197 0.66705 1.00000
  Dy2 Dy 0.83625 0.66978 0.83397 1.00000
  Dy3 Dy 0.16375 0.33022 0.16603 1.00000
  Dy4 Dy 0.08278 0.16803 0.33295 1.00000
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