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DyHo4Tm2Th

Alexandria ALEX

Alex-ID: agm004868045 · Space group: P4/mmm (#123)

Basic Information

Formula
DyHo4Tm2Th
Alex-ID
agm004868045
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
248.21
ų
Cell a
4.9957
Å
Cell b
4.9858
Å
Cell c
11.1408
Å
α angle
63.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo4Tm2Th
Dy
1.00 · 12.5%
Ho
4.00 · 50.0%
Tm
2.00 · 25.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
0.0321
eV/atom
Corrected total energy
-39.0263
eV
Raw total energy
-39.0263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Dy2Ho7 Ho2Th Dy5Ho HoTm5

Computed at

2023-01-22 01:07:54.020647

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: agm004868045).

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 agm004868045
data_agm004868045
_cell_length_a     4.99568
_cell_length_b     4.98582
_cell_length_c     11.14075
_cell_angle_alpha  63.44155
_cell_angle_beta   89.99956
_cell_angle_gamma  89.99853
_cell_volume       248.20788
_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 0.50000 0.49997 0.00005 1.00000
  Ho1 Ho 0.00000 0.75046 0.74930 1.00000
  Ho2 Ho 1.00000 0.24948 0.25075 1.00000
  Ho3 Ho 0.49999 0.74890 0.25128 1.00000
  Ho4 Ho 0.50001 0.25105 0.74876 1.00000
  Tm1 Tm 1.00000 0.00007 0.99994 1.00000
  Tm2 Tm 0.50000 0.00006 0.49993 1.00000
  Th1 Th 0.00000 0.50001 0.49999 1.00000
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