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Dy2Tm2Hg2C

Alexandria ALEX

Alex-ID: agm017643482 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Tm2Hg2C
Alex-ID
agm017643482
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.45
ų
Cell a
7.1197
Å
Cell b
7.1197
Å
Cell c
7.0178
Å
α angle
73.47
°
β angle
106.53
°
γ angle
150.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm2Hg2C
Dy
2.00 · 28.6%
Tm
2.00 · 28.6%
Hg
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.3747
eV/atom
Corrected total energy
-30.7192
eV
Raw total energy
-30.7192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
4.1089
Total magnetisation
0.9948
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

Tm3HgC Dy3HgC DyHg

Computed at

2025-04-30 04:42:41

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: agm017643482).

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 agm017643482
data_agm017643482
_cell_length_a     7.11969
_cell_length_b     7.11969
_cell_length_c     7.01775
_cell_angle_alpha  73.46658
_cell_angle_beta   106.53342
_cell_angle_gamma  150.49217
_cell_volume       167.45345
_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 0.18503 0.81497 0.14822 1.00000
  Dy2 Dy 0.81497 0.18503 0.85178 1.00000
  Tm1 Tm 0.48241 0.51759 0.22220 1.00000
  Tm2 Tm 0.51759 0.48241 0.77780 1.00000
  Hg1 Hg 0.14514 0.85486 0.57076 1.00000
  Hg2 Hg 0.85486 0.14514 0.42924 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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