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Dy2Tm3Hg

Alexandria ALEX

Alex-ID: agm033449345 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy2Tm3Hg
Alex-ID
agm033449345
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
173.43
ų
Cell a
3.5279
Å
Cell b
3.5279
Å
Cell c
13.9349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm3Hg
Dy
2.00 · 33.3%
Tm
3.00 · 50.0%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.1357
eV/atom
Corrected total energy
-23.7972
eV
Raw total energy
-23.7972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6717
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

DyTmHg Dy5Tm DyTm5

Computed at

2025-04-13 15:51:10

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: agm033449345).

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 agm033449345
data_agm033449345
_cell_length_a     3.52787
_cell_length_b     3.52787
_cell_length_c     13.93489
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.43139
_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 0.00000 0.00000 0.82230 1.00000
  Dy2 Dy 0.00000 0.00000 0.17770 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.64307 1.00000
  Tm3 Tm 0.50000 0.50000 0.35693 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
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