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HEAS Data Platform · Materials Science Database

Pm2Dy2Er5

Alexandria ALEX

Alex-ID: agm003315366 · Space group: Ima2 (#46)

Basic Information

Formula
Pm2Dy2Er5
Alex-ID
agm003315366
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
583.89
ų
Cell a
11.7028
Å
Cell b
6.7076
Å
Cell c
10.0407
Å
α angle
109.51
°
β angle
125.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy2Er5
Pm
4.00 · 22.2%
Dy
4.00 · 22.2%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2247
eV/atom
Formation energy
0.2174
eV/atom
Corrected total energy
-79.1320
eV
Raw total energy
-79.1320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
30.3034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_261_spg46

Decomposition

PmDyEr4 Pm3Dy5 Pm3Dy2Er

Computed at

2022-01-21 16:46:59.685194

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: agm003315366).

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 agm003315366
data_agm003315366
_cell_length_a     11.70285
_cell_length_b     6.70763
_cell_length_c     10.04068
_cell_angle_alpha  109.51312
_cell_angle_beta   125.64572
_cell_angle_gamma  90.00000
_cell_volume       583.89286
_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 0.12272 0.68518 0.25437 1.00000
  Pm2 Pm 0.87728 0.43081 0.74563 1.00000
  Pm3 Pm 0.63165 0.18518 0.25437 1.00000
  Pm4 Pm 0.36835 0.93081 0.74563 1.00000
  Dy1 Dy 1.00000 0.01005 0.00000 1.00000
  Dy2 Dy 0.50000 0.51005 0.00000 1.00000
  Dy3 Dy 0.26273 0.35951 0.50000 1.00000
  Dy4 Dy 0.73727 0.85951 0.50000 1.00000
  Er1 Er 0.20338 0.65511 0.89411 1.00000
  Er2 Er 0.79662 0.76100 0.10589 1.00000
  Er3 Er 0.19073 0.15511 0.89411 1.00000
  Er4 Er 0.80927 0.26100 0.10589 1.00000
  Er5 Er 0.37929 0.03077 0.28556 1.00000
  Er6 Er 0.62071 0.74522 0.71444 1.00000
  Er7 Er 0.40627 0.53077 0.28556 1.00000
  Er8 Er 0.59373 0.24522 0.71444 1.00000
  Er9 Er 0.00054 0.65834 0.50000 1.00000
  Er10 Er 0.99946 0.15834 0.50000 1.00000
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