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LaDy6Er5

Alexandria ALEX

Alex-ID: agm006118046 · Space group: C2/m (#12)

Basic Information

Formula
LaDy6Er5
Alex-ID
agm006118046
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.99
ų
Cell a
6.1401
Å
Cell b
6.1376
Å
Cell c
11.7617
Å
α angle
85.02
°
β angle
80.01
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy6Er5
Er
5.00 · 41.7%
Dy
6.00 · 50.0%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-55.0808
eV
Raw total energy
-55.0808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
15.9374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

Dy5Er4 LaDy4 LaEr2

Computed at

2023-08-30 03:10:02.485600

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: agm006118046).

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 agm006118046
data_agm006118046
_cell_length_a     6.14009
_cell_length_b     6.13755
_cell_length_c     11.76167
_cell_angle_alpha  85.02281
_cell_angle_beta   80.01175
_cell_angle_gamma  59.98626
_cell_volume       377.98673
_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
  Er1 Er 0.16716 0.66567 0.50000 1.00000
  Er2 Er 0.33333 0.33335 1.00000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Er4 Er 0.66667 0.66665 0.00000 1.00000
  Er5 Er 0.83284 0.33433 0.50000 1.00000
  Dy1 Dy 0.58136 0.33477 0.25291 1.00000
  Dy2 Dy 0.08387 0.33477 0.74709 1.00000
  Dy3 Dy 0.74910 1.00000 0.74707 1.00000
  Dy4 Dy 0.25090 0.00000 0.25293 1.00000
  Dy5 Dy 0.91613 0.66523 0.25291 1.00000
  Dy6 Dy 0.41864 0.66523 0.74709 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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