Navigation

HEAS Data Platform · Materials Science Database

Dy2Ho12Er5

Alexandria ALEX

Alex-ID: agm005667005 · Space group: P-1 (#2)

Basic Information

Formula
Dy2Ho12Er5
Alex-ID
agm005667005
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
591.00
ų
Cell a
6.4332
Å
Cell b
8.7564
Å
Cell c
11.7737
Å
α angle
115.13
°
β angle
98.92
°
γ angle
81.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho12Er5
Dy
2.00 · 10.5%
Ho
12.00 · 63.2%
Er
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
0.0927
eV/atom
Corrected total energy
-85.2035
eV
Raw total energy
-85.2035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_341_spg2

Decomposition

Ho7Er2 HoEr5 Dy2Ho7

Computed at

2023-06-23 06:58:18.138200

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: agm005667005).

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 agm005667005
data_agm005667005
_cell_length_a     6.43324
_cell_length_b     8.75637
_cell_length_c     11.77370
_cell_angle_alpha  115.12975
_cell_angle_beta   98.92327
_cell_angle_gamma  81.79468
_cell_volume       590.99708
_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
  Dy1 Dy 0.73550 0.01621 0.95939 1.00000
  Dy2 Dy 0.26450 0.98379 0.04061 1.00000
  Ho1 Ho 0.94508 0.11284 0.26937 1.00000
  Ho2 Ho 0.03078 0.62972 0.86973 1.00000
  Ho3 Ho 0.66840 0.70321 0.07646 1.00000
  Ho4 Ho 0.22282 0.55585 0.45894 1.00000
  Ho5 Ho 0.70512 0.68980 0.35898 1.00000
  Ho6 Ho 0.52469 0.93463 0.63628 1.00000
  Ho7 Ho 0.47531 0.06537 0.36372 1.00000
  Ho8 Ho 0.77718 0.44415 0.54106 1.00000
  Ho9 Ho 0.29488 0.31020 0.64102 1.00000
  Ho10 Ho 0.96922 0.37028 0.13027 1.00000
  Ho11 Ho 0.33160 0.29679 0.92354 1.00000
  Ho12 Ho 0.05492 0.88716 0.73063 1.00000
  Er1 Er 0.48811 0.67059 0.78211 1.00000
  Er2 Er 0.19732 0.71021 0.19982 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.80268 0.28979 0.80018 1.00000
  Er5 Er 0.51189 0.32941 0.21789 1.00000
Get direct link