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Dy3Y5Er4

Alexandria ALEX

Alex-ID: agm005695073 · Space group: P-1 (#2)

Basic Information

Formula
Dy3Y5Er4
Alex-ID
agm005695073
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
377.02
ų
Cell a
7.0921
Å
Cell b
11.2005
Å
Cell c
12.7659
Å
α angle
151.29
°
β angle
56.31
°
γ angle
129.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y5Er4
Dy
3.00 · 25.0%
Y
5.00 · 41.7%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-64.0909
eV
Raw total energy
-64.0909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
16.7183
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Dy5Er4 YEr5 Y5Er

Computed at

2023-07-01 00:08:59.851111

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: agm005695073).

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 agm005695073
data_agm005695073
_cell_length_a     7.09207
_cell_length_b     11.20054
_cell_length_c     12.76588
_cell_angle_alpha  151.29451
_cell_angle_beta   56.31248
_cell_angle_gamma  129.27831
_cell_volume       377.02288
_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 0.58472 0.16730 0.33394 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.41528 0.83270 0.66606 1.00000
  Y1 Y 0.33474 0.66607 0.83157 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.74966 0.50038 0.00037 1.00000
  Y4 Y 0.25034 0.49962 0.99963 1.00000
  Y5 Y 0.66526 0.33393 0.16843 1.00000
  Er1 Er 0.91739 0.83284 0.66633 1.00000
  Er2 Er 0.83566 0.66947 0.83398 1.00000
  Er3 Er 0.16434 0.33053 0.16602 1.00000
  Er4 Er 0.08261 0.16716 0.33367 1.00000
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