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La3DyHo6

Alexandria ALEX

Alex-ID: agm003577620 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La3DyHo6
Alex-ID
agm003577620
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
667.90
ų
Cell a
6.3420
Å
Cell b
11.0163
Å
Cell c
11.0163
Å
α angle
119.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3DyHo6
La
6.00 · 30.0%
Dy
2.00 · 10.0%
Ho
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
0.1538
eV/atom
Corrected total energy
-90.6375
eV
Raw total energy
-90.6375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
28.4968
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

Dy5Ho LaDy4 LaHo2

Computed at

2022-04-25 23:01:04.277286

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: agm003577620).

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 agm003577620
data_agm003577620
_cell_length_a     6.34196
_cell_length_b     11.01635
_cell_length_c     11.01635
_cell_angle_alpha  119.79798
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       667.89764
_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 0.46634 0.93971 0.71310 1.00000
  La2 La 0.96634 0.71310 0.93971 1.00000
  La3 La 0.06813 0.38816 0.61184 1.00000
  La4 La 0.56813 0.61184 0.38816 1.00000
  La5 La 0.96634 0.06029 0.28690 1.00000
  La6 La 0.46634 0.28690 0.06029 1.00000
  Dy1 Dy 0.12633 0.19567 0.80433 1.00000
  Dy2 Dy 0.62633 0.80433 0.19567 1.00000
  Ho1 Ho 0.04672 0.71434 0.62088 1.00000
  Ho2 Ho 0.54672 0.62088 0.71434 1.00000
  Ho3 Ho 0.37141 0.53168 0.95330 1.00000
  Ho4 Ho 0.87141 0.95330 0.53168 1.00000
  Ho5 Ho 0.37959 0.96126 0.03874 1.00000
  Ho6 Ho 0.64237 0.27474 0.72526 1.00000
  Ho7 Ho 0.14237 0.72526 0.27474 1.00000
  Ho8 Ho 0.87959 0.03874 0.96126 1.00000
  Ho9 Ho 0.37141 0.04670 0.46832 1.00000
  Ho10 Ho 0.87141 0.46832 0.04670 1.00000
  Ho11 Ho 0.04672 0.37912 0.28566 1.00000
  Ho12 Ho 0.54672 0.28566 0.37912 1.00000
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