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La(DyEr)4

Alexandria ALEX

Alex-ID: agm056136667 · Space group: P-1 (#2)

Basic Information

Formula
La(DyEr)4
Alex-ID
agm056136667
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
570.75
ų
Cell a
6.1950
Å
Cell b
8.8196
Å
Cell c
10.7445
Å
α angle
101.70
°
β angle
89.97
°
γ angle
96.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(DyEr)4
La
2.00 · 11.1%
Dy
8.00 · 44.4%
Er
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-83.1264
eV
Raw total energy
-83.1264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
26.7712
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C4_375_spg2

Decomposition

Dy5Er4 LaDy4 LaEr2

Computed at

2025-01-02 16:08:19

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: agm056136667).

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 agm056136667
data_agm056136667
_cell_length_a     6.19499
_cell_length_b     8.81963
_cell_length_c     10.74447
_cell_angle_alpha  101.70326
_cell_angle_beta   89.97281
_cell_angle_gamma  96.70908
_cell_volume       570.74808
_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 0.74905 0.00053 0.24958 1.00000
  La2 La 0.25095 0.99947 0.75042 1.00000
  Dy1 Dy 0.86093 0.66263 0.36090 1.00000
  Dy2 Dy 0.85890 0.66390 0.69422 1.00000
  Dy3 Dy 0.75006 0.00070 0.58321 1.00000
  Dy4 Dy 0.24977 0.99916 0.08277 1.00000
  Dy5 Dy 0.24994 0.99930 0.41679 1.00000
  Dy6 Dy 0.75023 0.00084 0.91723 1.00000
  Dy7 Dy 0.13907 0.33737 0.63910 1.00000
  Dy8 Dy 0.14110 0.33610 0.30578 1.00000
  Er1 Er 0.63838 0.33624 0.47366 1.00000
  Er2 Er 0.13860 0.33644 0.97361 1.00000
  Er3 Er 0.35914 0.66342 0.19335 1.00000
  Er4 Er 0.36178 0.66249 0.86208 1.00000
  Er5 Er 0.63822 0.33751 0.13792 1.00000
  Er6 Er 0.64086 0.33658 0.80665 1.00000
  Er7 Er 0.86140 0.66356 0.02639 1.00000
  Er8 Er 0.36162 0.66376 0.52634 1.00000
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