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La2DyEr5Th

Alexandria ALEX

Alex-ID: agm005165250 · Space group: Cmc2_1 (#36)

Basic Information

Formula
La2DyEr5Th
Alex-ID
agm005165250
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
602.81
ų
Cell a
5.6105
Å
Cell b
10.2320
Å
Cell c
10.9190
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2DyEr5Th
La
4.00 · 22.2%
Dy
2.00 · 11.1%
Er
10.00 · 55.6%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
0.1659
eV/atom
Corrected total energy
-86.4036
eV
Raw total energy
-86.4036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
25.9520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

La5Dy LaDy4 LaEr2 Er2Th

Computed at

2023-01-09 13:30:15.900564

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: agm005165250).

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 agm005165250
data_agm005165250
_cell_length_a     5.61053
_cell_length_b     10.23203
_cell_length_c     10.91898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.91228
_cell_volume       602.80902
_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 0.88421 0.76842 0.81569 1.00000
  La2 La 0.11499 0.22999 0.73426 1.00000
  La3 La 0.11579 0.23158 0.31569 1.00000
  La4 La 0.88501 0.77001 0.23426 1.00000
  Dy1 Dy 0.79816 0.59632 0.50851 1.00000
  Dy2 Dy 0.20184 0.40368 0.00851 1.00000
  Er1 Er 0.39171 0.78342 0.01988 1.00000
  Er2 Er 0.71818 0.43637 0.80942 1.00000
  Er3 Er 0.48121 0.96241 0.73687 1.00000
  Er4 Er 0.29938 0.59875 0.70918 1.00000
  Er5 Er 0.98566 0.97132 0.52776 1.00000
  Er6 Er 0.60829 0.21658 0.51988 1.00000
  Er7 Er 0.28182 0.56363 0.30942 1.00000
  Er8 Er 0.51879 0.03759 0.23687 1.00000
  Er9 Er 0.70062 0.40125 0.20918 1.00000
  Er10 Er 0.01434 0.02868 0.02776 1.00000
  Th1 Th 0.58203 0.16405 0.96240 1.00000
  Th2 Th 0.41797 0.83595 0.46240 1.00000
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