Navigation

HEAS Data Platform · Materials Science Database

Pr2DyEr12

Alexandria ALEX

Alex-ID: agm005806914 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr2DyEr12
Alex-ID
agm005806914
Elements
3
Sites
30
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
955.32
ų
Cell a
6.6252
Å
Cell b
6.6252
Å
Cell c
24.5905
Å
α angle
96.73
°
β angle
83.27
°
γ angle
65.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyEr12
Pr
4.00 · 13.3%
Dy
2.00 · 6.7%
Er
24.00 · 80.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
0.1043
eV/atom
Corrected total energy
-134.7216
eV
Raw total energy
-134.7216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
51.0525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_75_spg65

Decomposition

PrDyEr4 Pr2Er7 DyEr15

Computed at

2023-07-20 17:55:07.758406

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: agm005806914).

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 agm005806914
data_agm005806914
_cell_length_a     6.62515
_cell_length_b     6.62515
_cell_length_c     24.59050
_cell_angle_alpha  96.72982
_cell_angle_beta   83.27017
_cell_angle_gamma  65.07837
_cell_volume       955.32489
_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 0.53995 0.96005 0.27906 1.00000
  Pr2 Pr 0.04070 0.45930 0.27980 1.00000
  Pr3 Pr 0.96005 0.53995 0.72094 1.00000
  Pr4 Pr 0.45930 0.04070 0.72020 1.00000
  Dy1 Dy 0.49996 0.00004 0.00001 1.00000
  Dy2 Dy 0.00004 0.49996 0.99999 1.00000
  Er1 Er 0.39329 0.60655 0.80901 1.00000
  Er2 Er 0.89345 0.10671 0.80901 1.00000
  Er3 Er 0.85042 0.64958 0.86656 1.00000
  Er4 Er 0.04978 0.95155 0.93391 1.00000
  Er5 Er 0.00216 0.99694 0.33007 1.00000
  Er6 Er 0.45022 0.54845 0.06609 1.00000
  Er7 Er 0.83299 0.16593 0.55503 1.00000
  Er8 Er 0.50306 0.49784 0.33007 1.00000
  Er9 Er 0.35092 0.14908 0.86576 1.00000
  Er10 Er 0.64958 0.85042 0.13344 1.00000
  Er11 Er 0.32143 0.17857 0.57027 1.00000
  Er12 Er 0.66701 0.33407 0.44497 1.00000
  Er13 Er 0.99694 0.00216 0.66993 1.00000
  Er14 Er 0.17857 0.32143 0.42973 1.00000
  Er15 Er 0.14908 0.35092 0.13424 1.00000
  Er16 Er 0.67714 0.82286 0.43009 1.00000
  Er17 Er 0.82286 0.67714 0.56991 1.00000
  Er18 Er 0.10671 0.89345 0.19099 1.00000
  Er19 Er 0.33407 0.66701 0.55503 1.00000
  Er20 Er 0.49785 0.50306 0.66993 1.00000
  Er21 Er 0.54845 0.45022 0.93391 1.00000
  Er22 Er 0.60655 0.39329 0.19099 1.00000
  Er23 Er 0.16593 0.83299 0.44497 1.00000
  Er24 Er 0.95155 0.04978 0.06609 1.00000
Get direct link