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La7Dy2Er3

Alexandria ALEX

Alex-ID: agm005607919 · Space group: P2/m (#10)

Basic Information

Formula
La7Dy2Er3
Alex-ID
agm005607919
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
411.64
ų
Cell a
3.5738
Å
Cell b
6.5227
Å
Cell c
18.2992
Å
α angle
74.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Dy2Er3
La
7.00 · 58.3%
Dy
2.00 · 16.7%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
0.0665
eV/atom
Corrected total energy
-56.5906
eV
Raw total energy
-56.5905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.3883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

La5Dy LaDy4 LaEr2

Computed at

2023-06-13 11:21:03.530597

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: agm005607919).

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 agm005607919
data_agm005607919
_cell_length_a     3.57381
_cell_length_b     6.52265
_cell_length_c     18.29919
_cell_angle_alpha  74.79782
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       411.63968
_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 0.22855 0.50933 1.00000
  La2 La 0.50000 0.77145 0.49067 1.00000
  La3 La 0.00000 0.55496 0.16732 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  La5 La 0.00000 0.44504 0.83268 1.00000
  La6 La 0.50000 0.94582 0.82678 1.00000
  La7 La 0.50000 0.05418 0.17322 1.00000
  Dy1 Dy 0.50000 0.61167 0.33015 1.00000
  Dy2 Dy 0.50000 0.38833 0.66985 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.12034 0.33814 1.00000
  Er3 Er 0.00000 0.87966 0.66186 1.00000
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