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DyHo8Tm5

Alexandria ALEX

Alex-ID: agm006113783 · Space group: I-4 (#82)

Basic Information

Formula
DyHo8Tm5
Alex-ID
agm006113783
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
444.67
ų
Cell a
8.3345
Å
Cell b
8.3346
Å
Cell c
8.3345
Å
α angle
111.07
°
β angle
106.31
°
γ angle
111.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo8Tm5
Dy
1.00 · 7.1%
Ho
8.00 · 57.1%
Tm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2652
eV/atom
Formation energy
0.2594
eV/atom
Corrected total energy
-59.9577
eV
Raw total energy
-59.9577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
21.1261
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

HoTm2 DyHo8 Dy2Ho7

Computed at

2023-08-11 02:41:45.920187

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: agm006113783).

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 agm006113783
data_agm006113783
_cell_length_a     8.33452
_cell_length_b     8.33462
_cell_length_c     8.33452
_cell_angle_alpha  111.07470
_cell_angle_beta   106.30886
_cell_angle_gamma  111.07511
_cell_volume       444.67418
_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 0.25000 0.50000 0.75000 1.00000
  Ho1 Ho 0.16231 0.73761 0.08002 1.00000
  Ho2 Ho 0.91998 0.08229 0.65759 1.00000
  Ho3 Ho 0.72812 0.25413 0.33402 1.00000
  Ho4 Ho 0.66598 0.39410 0.92011 1.00000
  Ho5 Ho 0.52601 0.60590 0.27188 1.00000
  Ho6 Ho 0.57530 0.91771 0.83769 1.00000
  Ho7 Ho 0.34241 0.26239 0.42470 1.00000
  Ho8 Ho 0.07989 0.74587 0.47399 1.00000
  Tm1 Tm 0.03675 0.32050 0.13414 1.00000
  Tm2 Tm 0.86586 0.90261 0.18636 1.00000
  Tm3 Tm 0.81364 0.67950 0.71625 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Tm5 Tm 0.28375 0.09739 0.96325 1.00000
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