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Dy7Er12In

Alexandria ALEX

Alex-ID: agm003703602 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Dy7Er12In
Alex-ID
agm003703602
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
628.90
ų
Cell a
8.5753
Å
Cell b
8.5753
Å
Cell c
8.5753
Å
α angle
87.55
°
β angle
87.55
°
γ angle
87.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7Er12In
Dy
7.00 · 35.0%
Er
12.00 · 60.0%
In
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2284
eV/atom
Formation energy
0.1727
eV/atom
Corrected total energy
-86.2955
eV
Raw total energy
-86.2955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
32.3380
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Dy5Er4 DyEr5 Dy2In

Computed at

2022-04-28 16:12:35.437378

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: agm003703602).

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 agm003703602
data_agm003703602
_cell_length_a     8.57526
_cell_length_b     8.57526
_cell_length_c     8.57526
_cell_angle_alpha  87.55268
_cell_angle_beta   87.55268
_cell_angle_gamma  87.55268
_cell_volume       628.90368
_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 0.85373 0.60986 0.92975 1.00000
  Dy2 Dy 0.39014 0.07025 0.14627 1.00000
  Dy3 Dy 0.07025 0.14627 0.39014 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Dy5 Dy 0.92975 0.85373 0.60986 1.00000
  Dy6 Dy 0.60986 0.92975 0.85373 1.00000
  Dy7 Dy 0.14627 0.39014 0.07025 1.00000
  Er1 Er 0.86456 0.25251 0.74309 1.00000
  Er2 Er 0.74749 0.25691 0.13544 1.00000
  Er3 Er 0.61487 0.14081 0.50109 1.00000
  Er4 Er 0.85919 0.49891 0.38513 1.00000
  Er5 Er 0.25691 0.13544 0.74749 1.00000
  Er6 Er 0.49891 0.38513 0.85919 1.00000
  Er7 Er 0.50109 0.61487 0.14081 1.00000
  Er8 Er 0.74309 0.86456 0.25251 1.00000
  Er9 Er 0.14081 0.50109 0.61487 1.00000
  Er10 Er 0.38513 0.85919 0.49891 1.00000
  Er11 Er 0.25251 0.74309 0.86456 1.00000
  Er12 Er 0.13544 0.74749 0.25691 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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