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La2Dy4Ho5

Alexandria ALEX

Alex-ID: agm005646914 · Space group: C2/m (#12)

Basic Information

Formula
La2Dy4Ho5
Alex-ID
agm005646914
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.94
ų
Cell a
3.4401
Å
Cell b
8.7780
Å
Cell c
12.0940
Å
α angle
96.75
°
β angle
98.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy4Ho5
La
2.00 · 18.2%
Dy
4.00 · 36.4%
Ho
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
0.1522
eV/atom
Corrected total energy
-49.4886
eV
Raw total energy
-49.4886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_292_spg12

Decomposition

Dy5Ho Dy2Ho7 LaHo2

Computed at

2023-06-21 21:47:54.623612

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: agm005646914).

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 agm005646914
data_agm005646914
_cell_length_a     3.44009
_cell_length_b     8.77801
_cell_length_c     12.09402
_cell_angle_alpha  96.74996
_cell_angle_beta   98.17524
_cell_angle_gamma  90.00084
_cell_volume       358.93618
_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 0.90826 0.25303 0.81652 1.00000
  La2 La 0.09174 0.74697 0.18348 1.00000
  Dy1 Dy 0.67894 0.47321 0.35789 1.00000
  Dy2 Dy 0.04659 0.36129 0.09317 1.00000
  Dy3 Dy 0.32106 0.52678 0.64211 1.00000
  Dy4 Dy 0.95341 0.63871 0.90683 1.00000
  Ho1 Ho 0.14147 0.12492 0.28293 1.00000
  Ho2 Ho 0.85853 0.87508 0.71707 1.00000
  Ho3 Ho 0.23414 0.82658 0.46827 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.76586 0.17342 0.53173 1.00000
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