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Dy2Tm3Hg

Alexandria ALEX

Alex-ID: agm032189514 · Space group: Cmmm (#65)

Basic Information

Formula
Dy2Tm3Hg
Alex-ID
agm032189514
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.08
ų
Cell a
5.3729
Å
Cell b
3.6728
Å
Cell c
9.2706
Å
α angle
90.00
°
β angle
106.86
°
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
0.0445
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-23.7719
eV
Raw total energy
-23.7719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7157
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

DyTmHg Dy5Tm DyTm5

Computed at

2025-04-13 15:51:07

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: agm032189514).

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 agm032189514
data_agm032189514
_cell_length_a     5.37291
_cell_length_b     3.67284
_cell_length_c     9.27061
_cell_angle_alpha  90.00000
_cell_angle_beta   106.85964
_cell_angle_gamma  90.00000
_cell_volume       175.08149
_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 0.14149 0.50000 0.28343 1.00000
  Dy2 Dy 0.85851 0.50000 0.71657 1.00000
  Tm1 Tm 0.31056 0.00000 0.62098 1.00000
  Tm2 Tm 0.68944 0.00000 0.37902 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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