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Dy3Y2Er7

Alexandria ALEX

Alex-ID: agm005603420 · Space group: P2/m (#10)

Basic Information

Formula
Dy3Y2Er7
Alex-ID
agm005603420
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
376.71
ų
Cell a
3.4895
Å
Cell b
6.2786
Å
Cell c
17.7508
Å
α angle
75.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y2Er7
Dy
3.00 · 25.0%
Y
2.00 · 16.7%
Er
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
0.0836
eV/atom
Corrected total energy
-57.6740
eV
Raw total energy
-57.6740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
17.9820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Dy5Er4 YEr5 Y5Er

Computed at

2023-06-13 18:14:11.919510

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: agm005603420).

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 agm005603420
data_agm005603420
_cell_length_a     3.48947
_cell_length_b     6.27862
_cell_length_c     17.75075
_cell_angle_alpha  75.61676
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00003
_cell_volume       376.71262
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 1.00000 0.10664 0.34275 1.00000
  Dy3 Dy 0.00000 0.89336 0.65725 1.00000
  Y1 Y 0.50000 0.61378 0.32629 1.00000
  Y2 Y 0.50000 0.38622 0.67371 1.00000
  Er1 Er 0.50000 0.24393 0.50106 1.00000
  Er2 Er 0.50000 0.75607 0.49894 1.00000
  Er3 Er 1.00000 0.56141 0.16452 1.00000
  Er4 Er 0.00000 0.00000 0.00000 1.00000
  Er5 Er 0.00000 0.43859 0.83548 1.00000
  Er6 Er 0.50000 0.94124 0.83310 1.00000
  Er7 Er 0.50000 0.05876 0.16690 1.00000
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