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Pm3(PrDy)4

Alexandria ALEX

Alex-ID: agm005698579 · Space group: Immm (#71)

Basic Information

Formula
Pm3(PrDy)4
Alex-ID
agm005698579
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
385.06
ų
Cell a
3.6248
Å
Cell b
9.5563
Å
Cell c
12.2348
Å
α angle
112.99
°
β angle
98.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(PrDy)4
Pm
3.00 · 27.3%
Pr
4.00 · 36.4%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
0.1290
eV/atom
Corrected total energy
-50.3838
eV
Raw total energy
-50.3838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Pm3PrDy4 Pr

Computed at

2023-06-30 00:20:13.942014

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: agm005698579).

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 agm005698579
data_agm005698579
_cell_length_a     3.62476
_cell_length_b     9.55633
_cell_length_c     12.23475
_cell_angle_alpha  112.98819
_cell_angle_beta   98.51868
_cell_angle_gamma  89.99999
_cell_volume       385.06407
_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 0.89251 0.89250 0.78500 1.00000
  Pm2 Pm 0.10749 0.10750 0.21500 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.64592 0.46837 0.29180 1.00000
  Pr2 Pr 0.35408 0.17656 0.70820 1.00000
  Pr3 Pr 0.35408 0.53163 0.70820 1.00000
  Pr4 Pr 0.64592 0.82344 0.29180 1.00000
  Dy1 Dy 0.73973 0.23975 0.47950 1.00000
  Dy2 Dy 0.26027 0.76025 0.52050 1.00000
  Dy3 Dy 0.50000 0.81760 0.00000 1.00000
  Dy4 Dy 0.50000 0.18240 1.00000 1.00000
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