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La3Dy3Hf2

Alexandria ALEX

Alex-ID: agm009076677 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La3Dy3Hf2
Alex-ID
agm009076677
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
244.57
ų
Cell a
12.6136
Å
Cell b
12.6136
Å
Cell c
12.6136
Å
α angle
163.78
°
β angle
154.12
°
γ angle
30.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Dy3Hf2
La
3.00 · 37.5%
Dy
3.00 · 37.5%
Hf
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2302
eV/atom
Formation energy
0.2273
eV/atom
Corrected total energy
-46.6818
eV
Raw total energy
-46.6818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
12.6602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_57_spg12

Decomposition

La5Dy LaDy4 Hf

Computed at

2024-07-10 08:27:08.408711

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: agm009076677).

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 agm009076677
data_agm009076677
_cell_length_a     12.61361
_cell_length_b     12.61361
_cell_length_c     12.61361
_cell_angle_alpha  163.77752
_cell_angle_beta   154.12210
_cell_angle_gamma  30.69349
_cell_volume       244.56868
_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 0.35142 0.85142 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.64858 0.14858 0.50000 1.00000
  Dy1 Dy 0.88005 0.38005 0.50000 1.00000
  Dy2 Dy 0.11995 0.61995 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.76213 0.76213 0.00000 1.00000
  Hf2 Hf 0.23787 0.23787 0.00000 1.00000
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