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PrDy6Er2Mg

Alexandria ALEX

Alex-ID: agm004980992 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
PrDy6Er2Mg
Alex-ID
agm004980992
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
628.61
ų
Cell a
8.6865
Å
Cell b
9.0773
Å
Cell c
9.0773
Å
α angle
118.56
°
β angle
90.34
°
γ angle
90.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy6Er2Mg
Pr
2.00 · 10.0%
Dy
12.00 · 60.0%
Er
4.00 · 20.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
0.1192
eV/atom
Corrected total energy
-83.8684
eV
Raw total energy
-83.8684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
24.6787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Dy5Er4 Dy7Er2 PrMg

Computed at

2022-07-27 03:10:02.650800

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: agm004980992).

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 agm004980992
data_agm004980992
_cell_length_a     8.68649
_cell_length_b     9.07731
_cell_length_c     9.07731
_cell_angle_alpha  118.55907
_cell_angle_beta   90.34321
_cell_angle_gamma  90.34321
_cell_volume       628.61354
_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
  Pr1 Pr 0.25000 0.95956 0.04044 1.00000
  Pr2 Pr 0.75000 0.04044 0.95956 1.00000
  Dy1 Dy 0.05495 0.11293 0.79336 1.00000
  Dy2 Dy 0.44505 0.20664 0.88707 1.00000
  Dy3 Dy 0.94505 0.88707 0.20664 1.00000
  Dy4 Dy 0.55495 0.79336 0.11293 1.00000
  Dy5 Dy 0.30488 0.04228 0.46740 1.00000
  Dy6 Dy 0.19512 0.53260 0.95772 1.00000
  Dy7 Dy 0.69512 0.95772 0.53260 1.00000
  Dy8 Dy 0.80488 0.46740 0.04228 1.00000
  Dy9 Dy 0.08128 0.73235 0.45692 1.00000
  Dy10 Dy 0.41872 0.54308 0.26765 1.00000
  Dy11 Dy 0.91872 0.26765 0.54308 1.00000
  Dy12 Dy 0.58128 0.45692 0.73235 1.00000
  Er1 Er 0.43919 0.78111 0.67910 1.00000
  Er2 Er 0.06081 0.32090 0.21889 1.00000
  Er3 Er 0.56081 0.21889 0.32090 1.00000
  Er4 Er 0.93919 0.67910 0.78111 1.00000
  Mg1 Mg 0.25000 0.44402 0.55598 1.00000
  Mg2 Mg 0.75000 0.55598 0.44402 1.00000
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