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Pm3Pr3Dy4

Alexandria ALEX

Alex-ID: agm005690204 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Pm3Pr3Dy4
Alex-ID
agm005690204
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
345.23
ų
Cell a
3.7061
Å
Cell b
9.6516
Å
Cell c
9.6516
Å
α angle
90.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pr3Dy4
Pm
3.00 · 30.0%
Pr
3.00 · 30.0%
Dy
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
0.0978
eV/atom
Corrected total energy
-46.0407
eV
Raw total energy
-46.0407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
9.7719
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Pm3PrDy4 Pr

Computed at

2023-06-29 08:55:20.345082

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: agm005690204).

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 agm005690204
data_agm005690204
_cell_length_a     3.70608
_cell_length_b     9.65156
_cell_length_c     9.65156
_cell_angle_alpha  90.06505
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.23057
_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 0.00000 0.49841 0.99961 1.00000
  Pm2 Pm 0.00000 0.00039 0.50159 1.00000
  Pm3 Pm 0.50000 0.17479 0.82521 1.00000
  Pr1 Pr 0.50000 0.82566 0.17434 1.00000
  Pr2 Pr 0.50000 0.32463 0.32551 1.00000
  Pr3 Pr 0.50000 0.67449 0.67537 1.00000
  Dy1 Dy 0.00000 0.62325 0.37675 1.00000
  Dy2 Dy 0.00000 0.37562 0.62438 1.00000
  Dy3 Dy 0.00000 0.87834 0.87558 1.00000
  Dy4 Dy 0.00000 0.12442 0.12166 1.00000
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