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Dy6Ho19Tm4

Alexandria ALEX

Alex-ID: agm005723907 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
Dy6Ho19Tm4
Alex-ID
agm005723907
Elements
3
Sites
29
Space group
I23 (#197)
Crystal system
cubic
Volume
935.80
ų
Cell a
10.6725
Å
Cell b
10.6725
Å
Cell c
10.6726
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Ho19Tm4
Dy
6.00 · 20.7%
Ho
19.00 · 65.5%
Tm
4.00 · 13.8%

Energy & Stability

Energy above hull
0.3928
eV/atom
Formation energy
0.3883
eV/atom
Corrected total energy
-121.2404
eV
Raw total energy
-121.2404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.9287
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A4B6C19_9_spg197

Decomposition

Dy5Ho HoTm5 Dy2Ho7

Computed at

2023-07-01 01:45:17.770358

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: agm005723907).

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 agm005723907
data_agm005723907
_cell_length_a     10.67253
_cell_length_b     10.67254
_cell_length_c     10.67260
_cell_angle_alpha  109.47130
_cell_angle_beta   109.47128
_cell_angle_gamma  109.47106
_cell_volume       935.80076
_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 0.37212 0.50000 0.87212 1.00000
  Dy2 Dy 0.62788 0.50000 0.12788 1.00000
  Dy3 Dy 0.12788 0.62788 0.50000 1.00000
  Dy4 Dy 0.87212 0.37212 0.50000 1.00000
  Dy5 Dy 0.50000 0.87212 0.37212 1.00000
  Dy6 Dy 0.50000 0.12788 0.62788 1.00000
  Ho1 Ho 0.73937 1.00000 0.73937 1.00000
  Ho2 Ho 0.26063 0.00000 0.26063 1.00000
  Ho3 Ho 0.26062 0.26063 1.00000 1.00000
  Ho4 Ho 0.73937 0.73937 0.00000 1.00000
  Ho5 Ho 1.00000 0.73937 0.73938 1.00000
  Ho6 Ho 0.00000 0.26063 0.26063 1.00000
  Ho7 Ho 0.00000 0.00000 0.00000 1.00000
  Ho8 Ho 0.19671 0.21393 0.53816 1.00000
  Ho9 Ho 0.80329 0.34145 0.01722 1.00000
  Ho10 Ho 0.67577 0.65855 0.46184 1.00000
  Ho11 Ho 0.01722 0.80329 0.34145 1.00000
  Ho12 Ho 0.32423 0.78607 0.98278 1.00000
  Ho13 Ho 0.53816 0.19671 0.21393 1.00000
  Ho14 Ho 0.98278 0.32423 0.78607 1.00000
  Ho15 Ho 0.46184 0.67577 0.65855 1.00000
  Ho16 Ho 0.78607 0.98278 0.32423 1.00000
  Ho17 Ho 0.34145 0.01722 0.80329 1.00000
  Ho18 Ho 0.21393 0.53816 0.19671 1.00000
  Ho19 Ho 0.65855 0.46184 0.67577 1.00000
  Tm1 Tm 1.00000 1.00000 0.64280 1.00000
  Tm2 Tm 1.00000 0.64281 0.00000 1.00000
  Tm3 Tm 0.35720 0.35720 0.35720 1.00000
  Tm4 Tm 0.64281 1.00000 0.00000 1.00000
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