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La4DyEr7

Alexandria ALEX

Alex-ID: agm003669682 · Space group: C2/m (#12)

Basic Information

Formula
La4DyEr7
Alex-ID
agm003669682
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.84
ų
Cell a
5.9150
Å
Cell b
11.8739
Å
Cell c
6.7281
Å
α angle
85.36
°
β angle
63.92
°
γ angle
75.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4DyEr7
La
4.00 · 33.3%
Dy
1.00 · 8.3%
Er
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2821
eV/atom
Formation energy
0.2740
eV/atom
Corrected total energy
-52.9651
eV
Raw total energy
-52.9651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
20.1589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

La5Dy LaDy4 LaEr2

Computed at

2022-04-20 10:45:51.599674

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: agm003669682).

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 agm003669682
data_agm003669682
_cell_length_a     5.91497
_cell_length_b     11.87395
_cell_length_c     6.72810
_cell_angle_alpha  85.35650
_cell_angle_beta   63.92339
_cell_angle_gamma  75.57730
_cell_volume       410.84277
_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 0.63723 0.22480 0.50073 1.00000
  La2 La 0.36277 0.77520 0.49927 1.00000
  La3 La 0.70026 0.70978 0.88970 1.00000
  La4 La 0.29974 0.29022 0.11030 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.79256 0.91825 0.49663 1.00000
  Er2 Er 0.20744 0.08175 0.50337 1.00000
  Er3 Er 0.03465 0.62881 0.30189 1.00000
  Er4 Er 0.96535 0.37119 0.69811 1.00000
  Er5 Er 0.35408 0.51379 0.77804 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.64592 0.48621 0.22196 1.00000
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