Navigation

HEAS Data Platform · Materials Science Database

Pm4Pr3Dy4

Alexandria ALEX

Alex-ID: agm009446979 · Space group: Immm (#71)

Basic Information

Formula
Pm4Pr3Dy4
Alex-ID
agm009446979
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.34
ų
Cell a
3.6288
Å
Cell b
5.1292
Å
Cell c
20.1974
Å
α angle
97.29
°
β angle
95.18
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr3Dy4
Pm
4.00 · 36.4%
Pr
3.00 · 27.3%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
0.0152
eV/atom
Corrected total energy
-51.6020
eV
Raw total energy
-51.6020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_29_spg12

Decomposition

Pm3PrDy4 Pm2Pr Pr

Computed at

2024-05-27 21:41:20.926683

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: agm009446979).

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 agm009446979
data_agm009446979
_cell_length_a     3.62885
_cell_length_b     5.12916
_cell_length_c     20.19740
_cell_angle_alpha  97.29101
_cell_angle_beta   95.17739
_cell_angle_gamma  90.05252
_cell_volume       371.34223
_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 0.91009 0.90999 0.81907 1.00000
  Pm2 Pm 0.72743 0.72708 0.45468 1.00000
  Pm3 Pm 0.27257 0.27292 0.54532 1.00000
  Pm4 Pm 0.08991 0.09001 0.18093 1.00000
  Pr1 Pr 0.36352 0.36435 0.72686 1.00000
  Pr2 Pr 0.63648 0.63565 0.27314 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.45515 0.45493 0.90930 1.00000
  Dy2 Dy 0.54485 0.54507 0.09070 1.00000
  Dy3 Dy 0.18235 0.18150 0.36432 1.00000
  Dy4 Dy 0.81765 0.81850 0.63568 1.00000
Get direct link