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La2Dy5YHo

Alexandria ALEX

Alex-ID: agm005153328 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2Dy5YHo
Alex-ID
agm005153328
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
604.59
ų
Cell a
5.6573
Å
Cell b
10.3675
Å
Cell c
10.7147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy5YHo
La
4.00 · 22.2%
Dy
10.00 · 55.6%
Y
2.00 · 11.1%
Ho
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
0.1424
eV/atom
Corrected total energy
-85.2668
eV
Raw total energy
-85.2668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
24.6169
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Dy5Ho LaDy4 LaY2 LaHo2

Computed at

2023-01-19 18:37:19.485909

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: agm005153328).

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 agm005153328
data_agm005153328
_cell_length_a     5.65726
_cell_length_b     10.36747
_cell_length_c     10.71474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.83316
_cell_volume       604.59258
_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 0.88459 0.76917 0.81804 1.00000
  La2 La 0.11310 0.22619 0.73318 1.00000
  La3 La 0.11541 0.23083 0.31804 1.00000
  La4 La 0.88690 0.77381 0.23318 1.00000
  Dy1 Dy 0.38729 0.77458 0.02148 1.00000
  Dy2 Dy 0.71964 0.43929 0.80832 1.00000
  Dy3 Dy 0.48036 0.96071 0.74002 1.00000
  Dy4 Dy 0.29929 0.59858 0.70704 1.00000
  Dy5 Dy 0.98406 0.96813 0.52352 1.00000
  Dy6 Dy 0.61271 0.22542 0.52148 1.00000
  Dy7 Dy 0.28036 0.56071 0.30832 1.00000
  Dy8 Dy 0.51964 0.03929 0.24002 1.00000
  Dy9 Dy 0.70071 0.40142 0.20704 1.00000
  Dy10 Dy 0.01594 0.03187 0.02352 1.00000
  Y1 Y 0.58798 0.17596 0.96084 1.00000
  Y2 Y 0.41202 0.82404 0.46084 1.00000
  Ho1 Ho 0.79926 0.59852 0.51153 1.00000
  Ho2 Ho 0.20074 0.40148 0.01153 1.00000
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