Navigation

HEAS Data Platform · Materials Science Database

Dy2Tm2Th2Zn

Alexandria ALEX

Alex-ID: agm017666440 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2Tm2Th2Zn
Alex-ID
agm017666440
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
201.28
ų
Cell a
16.3447
Å
Cell b
16.3447
Å
Cell c
16.3447
Å
α angle
167.60
°
β angle
167.60
°
γ angle
17.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm2Th2Zn
Dy
2.00 · 28.6%
Tm
2.00 · 28.6%
Th
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.0844
eV/atom
Corrected total energy
-34.8639
eV
Raw total energy
-34.8639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
9.8961
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

DyTmTh2 DyTmZn

Computed at

2025-06-06 20:55:33

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: agm017666440).

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 agm017666440
data_agm017666440
_cell_length_a     16.34470
_cell_length_b     16.34470
_cell_length_c     16.34470
_cell_angle_alpha  167.60145
_cell_angle_beta   167.60145
_cell_angle_gamma  17.56876
_cell_volume       201.28345
_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 0.70869 0.70869 0.00000 1.00000
  Dy2 Dy 0.29131 0.29131 0.00000 1.00000
  Tm1 Tm 0.55582 0.55582 0.00000 1.00000
  Tm2 Tm 0.44418 0.44418 0.00000 1.00000
  Th1 Th 0.86822 0.86822 0.00000 1.00000
  Th2 Th 0.13178 0.13178 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Get direct link