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DyTmHg

Alexandria ALEX

Alex-ID: agm005687957 · Space group: P2_1/m (#11)

Basic Information

Formula
DyTmHg
Alex-ID
agm005687957
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
494.78
ų
Cell a
3.7066
Å
Cell b
8.7119
Å
Cell c
15.3265
Å
α angle
91.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTmHg
Dy
6.00 · 33.3%
Tm
6.00 · 33.3%
Hg
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.2667
eV/atom
Corrected total energy
-61.4171
eV
Raw total energy
-61.4171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
22.6031
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

DyTmHg

Computed at

2023-06-17 08:39:12.722816

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: agm005687957).

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 agm005687957
data_agm005687957
_cell_length_a     3.70664
_cell_length_b     8.71191
_cell_length_c     15.32648
_cell_angle_alpha  91.36975
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.78023
_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 0.75000 0.52581 0.39261 1.00000
  Dy2 Dy 0.25000 0.97693 0.71556 1.00000
  Dy3 Dy 0.75000 0.02308 0.28444 1.00000
  Dy4 Dy 0.75000 0.62604 0.08906 1.00000
  Dy5 Dy 0.25000 0.47419 0.60739 1.00000
  Dy6 Dy 0.25000 0.37396 0.91094 1.00000
  Tm1 Tm 0.25000 0.97119 0.09636 1.00000
  Tm2 Tm 0.25000 0.85680 0.44779 1.00000
  Tm3 Tm 0.75000 0.64553 0.78493 1.00000
  Tm4 Tm 0.75000 0.14320 0.55221 1.00000
  Tm5 Tm 0.25000 0.35447 0.21507 1.00000
  Tm6 Tm 0.75000 0.02881 0.90364 1.00000
  Hg1 Hg 0.25000 0.74290 0.93718 1.00000
  Hg2 Hg 0.75000 0.28166 0.74536 1.00000
  Hg3 Hg 0.75000 0.76370 0.59499 1.00000
  Hg4 Hg 0.75000 0.25710 0.06282 1.00000
  Hg5 Hg 0.25000 0.23630 0.40501 1.00000
  Hg6 Hg 0.25000 0.71834 0.25464 1.00000
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