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Dy3Y2Er7

Alexandria ALEX

Alex-ID: agm003350436 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3Y2Er7
Alex-ID
agm003350436
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
377.31
ų
Cell a
3.5650
Å
Cell b
5.6367
Å
Cell c
18.9864
Å
α angle
98.54
°
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
0.1204
eV/atom
Formation energy
0.1152
eV/atom
Corrected total energy
-57.2943
eV
Raw total energy
-57.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
18.6542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_104_spg10

Decomposition

Dy5Er4 YEr5 Y5Er

Computed at

2022-02-03 03:51:40.908145

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: agm003350436).

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 agm003350436
data_agm003350436
_cell_length_a     3.56505
_cell_length_b     5.63669
_cell_length_c     18.98643
_cell_angle_alpha  98.53653
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.30673
_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 0.50000 0.68550 0.37099 1.00000
  Dy3 Dy 0.50000 0.31450 0.62901 1.00000
  Y1 Y 0.00000 0.85283 0.70565 1.00000
  Y2 Y 0.00000 0.14717 0.29435 1.00000
  Er1 Er 0.00000 0.40870 0.81740 1.00000
  Er2 Er 0.00000 0.76915 0.53830 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.59130 0.18260 1.00000
  Er5 Er 0.50000 0.07127 0.14255 1.00000
  Er6 Er 0.50000 0.92873 0.85745 1.00000
  Er7 Er 0.00000 0.23085 0.46170 1.00000
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