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La2Dy5YEr

Alexandria ALEX

Alex-ID: agm005153243 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2Dy5YEr
Alex-ID
agm005153243
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
603.16
ų
Cell a
5.6526
Å
Cell b
10.3599
Å
Cell c
10.7060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy5YEr
La
4.00 · 22.2%
Dy
10.00 · 55.6%
Y
2.00 · 11.1%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
0.1425
eV/atom
Corrected total energy
-85.2340
eV
Raw total energy
-85.2340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
24.5431
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Dy5Er4 LaDy4 LaY2 LaEr2

Computed at

2023-01-26 03:19:48.982851

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: agm005153243).

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 agm005153243
data_agm005153243
_cell_length_a     5.65259
_cell_length_b     10.35986
_cell_length_c     10.70603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.83166
_cell_volume       603.16341
_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
  La1 La 0.88443 0.76887 0.81769 1.00000
  La2 La 0.11319 0.22638 0.73327 1.00000
  La3 La 0.11557 0.23113 0.31769 1.00000
  La4 La 0.88681 0.77362 0.23327 1.00000
  Dy1 Dy 0.38668 0.77337 0.02137 1.00000
  Dy2 Dy 0.71973 0.43945 0.80866 1.00000
  Dy3 Dy 0.48052 0.96104 0.74035 1.00000
  Dy4 Dy 0.29904 0.59807 0.70673 1.00000
  Dy5 Dy 0.98409 0.96817 0.52309 1.00000
  Dy6 Dy 0.61332 0.22663 0.52137 1.00000
  Dy7 Dy 0.28027 0.56055 0.30866 1.00000
  Dy8 Dy 0.51948 0.03896 0.24035 1.00000
  Dy9 Dy 0.70096 0.40193 0.20673 1.00000
  Dy10 Dy 0.01591 0.03183 0.02309 1.00000
  Y1 Y 0.58831 0.17663 0.96125 1.00000
  Y2 Y 0.41169 0.82337 0.46125 1.00000
  Er1 Er 0.79933 0.59866 0.51154 1.00000
  Er2 Er 0.20067 0.40134 0.01154 1.00000
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