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La3Dy4Er5

Alexandria ALEX

Alex-ID: agm005696710 · Space group: P-1 (#2)

Basic Information

Formula
La3Dy4Er5
Alex-ID
agm005696710
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
389.24
ų
Cell a
7.1515
Å
Cell b
11.3006
Å
Cell c
12.9004
Å
α angle
151.28
°
β angle
56.59
°
γ angle
129.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Dy4Er5
La
3.00 · 25.0%
Dy
4.00 · 33.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-55.6711
eV
Raw total energy
-55.6711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
16.9689
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Dy5Er4 LaDy4 LaEr2

Computed at

2023-06-29 14:33:29.851860

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: agm005696710).

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 agm005696710
data_agm005696710
_cell_length_a     7.15153
_cell_length_b     11.30060
_cell_length_c     12.90036
_cell_angle_alpha  151.28063
_cell_angle_beta   56.58896
_cell_angle_gamma  129.01525
_cell_volume       389.24206
_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 0.58503 0.16715 0.33336 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.41497 0.83285 0.66664 1.00000
  Dy1 Dy 0.91871 0.83853 0.67107 1.00000
  Dy2 Dy 0.83208 0.66399 0.83278 1.00000
  Dy3 Dy 0.16792 0.33601 0.16722 1.00000
  Dy4 Dy 0.08129 0.16147 0.32893 1.00000
  Er1 Er 0.33153 0.66798 0.83632 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.74817 0.50221 0.00213 1.00000
  Er4 Er 0.25183 0.49779 0.99787 1.00000
  Er5 Er 0.66847 0.33202 0.16368 1.00000
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