Navigation

HEAS Data Platform · Materials Science Database

La(DyEr3)2

Alexandria ALEX

Alex-ID: agm034703463 · Space group: C2/m (#12)

Basic Information

Formula
La(DyEr3)2
Alex-ID
agm034703463
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.89
ų
Cell a
9.4364
Å
Cell b
9.4364
Å
Cell c
9.4845
Å
α angle
64.84
°
β angle
115.16
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(DyEr3)2
La
1.00 · 11.1%
Dy
2.00 · 22.2%
Er
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-41.5265
eV
Raw total energy
-41.5265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_558_spg2

Decomposition

Dy5Er4 DyEr5 LaEr2

Computed at

2025-01-18 11:03:46

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: agm034703463).

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 agm034703463
data_agm034703463
_cell_length_a     9.43642
_cell_length_b     9.43642
_cell_length_c     9.48453
_cell_angle_alpha  64.83615
_cell_angle_beta   115.16385
_cell_angle_gamma  158.18522
_cell_volume       282.89289
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33135 0.66865 0.49856 1.00000
  Dy2 Dy 0.66865 0.33135 0.50144 1.00000
  Er1 Er 0.85239 0.14761 0.83515 1.00000
  Er2 Er 0.14761 0.85239 0.16485 1.00000
  Er3 Er 0.81368 0.18632 0.16301 1.00000
  Er4 Er 0.18632 0.81368 0.83699 1.00000
  Er5 Er 0.51928 0.48072 0.83750 1.00000
  Er6 Er 0.48072 0.51928 0.16250 1.00000
Get direct link