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LaDy5Er2Tm

Alexandria ALEX

Alex-ID: agm005147667 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LaDy5Er2Tm
Alex-ID
agm005147667
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
590.33
ų
Cell a
5.5726
Å
Cell b
10.2384
Å
Cell c
10.7525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy5Er2Tm
La
2.00 · 11.1%
Dy
10.00 · 55.6%
Er
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
0.1577
eV/atom
Corrected total energy
-80.2477
eV
Raw total energy
-80.2477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
28.6002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Er2Tm Dy7Er2 LaDy4 ErTm2

Computed at

2023-01-08 06:01:26.313798

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: agm005147667).

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 agm005147667
data_agm005147667
_cell_length_a     5.57261
_cell_length_b     10.23843
_cell_length_c     10.75252
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.79176
_cell_volume       590.32825
_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 0.79348 0.58695 0.50733 1.00000
  La2 La 0.20652 0.41305 0.00733 1.00000
  Dy1 Dy 0.39733 0.79465 0.02524 1.00000
  Dy2 Dy 0.71522 0.43044 0.79959 1.00000
  Dy3 Dy 0.47808 0.95617 0.73922 1.00000
  Dy4 Dy 0.29874 0.59749 0.70463 1.00000
  Dy5 Dy 0.98153 0.96305 0.52944 1.00000
  Dy6 Dy 0.60267 0.20535 0.52524 1.00000
  Dy7 Dy 0.28478 0.56956 0.29959 1.00000
  Dy8 Dy 0.52192 0.04383 0.23922 1.00000
  Dy9 Dy 0.70126 0.40251 0.20463 1.00000
  Dy10 Dy 0.01847 0.03695 0.02944 1.00000
  Er1 Er 0.88517 0.77035 0.81919 1.00000
  Er2 Er 0.10578 0.21156 0.74066 1.00000
  Er3 Er 0.11483 0.22965 0.31919 1.00000
  Er4 Er 0.89422 0.78844 0.24066 1.00000
  Tm1 Tm 0.58602 0.17203 0.95868 1.00000
  Tm2 Tm 0.41398 0.82797 0.45868 1.00000
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