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LaDy3Er7

Alexandria ALEX

Alex-ID: agm005976641 · Space group: P2/m (#10)

Basic Information

Formula
LaDy3Er7
Alex-ID
agm005976641
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
355.00
ų
Cell a
8.8420
Å
Cell b
9.8451
Å
Cell c
5.5172
Å
α angle
90.01
°
β angle
128.60
°
γ angle
104.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy3Er7
La
1.00 · 9.1%
Dy
3.00 · 27.3%
Er
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
0.1518
eV/atom
Corrected total energy
-49.0086
eV
Raw total energy
-49.0086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6625
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

Dy5Er4 DyEr5 LaEr2

Computed at

2023-08-13 20:17:38.183237

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: agm005976641).

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 agm005976641
data_agm005976641
_cell_length_a     8.84203
_cell_length_b     9.84509
_cell_length_c     5.51723
_cell_angle_alpha  90.00790
_cell_angle_beta   128.60435
_cell_angle_gamma  104.69096
_cell_volume       354.99730
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.22389 0.00600 0.72414 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.77611 0.99400 0.27586 1.00000
  Er1 Er 0.93025 0.83214 0.93024 1.00000
  Er2 Er 0.82576 0.64252 0.32574 1.00000
  Er3 Er 0.64879 0.28901 0.14884 1.00000
  Er4 Er 0.35121 0.71099 0.85116 1.00000
  Er5 Er 0.50000 0.00000 0.50000 1.00000
  Er6 Er 0.17424 0.35748 0.67426 1.00000
  Er7 Er 0.06975 0.16786 0.06976 1.00000
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