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Tm6Cd5Hg

Alexandria ALEX

Alex-ID: agm014397179 · Space group: Immm (#71)

Basic Information

Formula
Tm6Cd5Hg
Alex-ID
agm014397179
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
301.82
ų
Cell a
9.0296
Å
Cell b
9.0296
Å
Cell c
9.0296
Å
α angle
146.46
°
β angle
131.50
°
γ angle
60.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Cd5Hg
Tm
6.00 · 50.0%
Cd
5.00 · 41.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.3308
eV/atom
Corrected total energy
-35.7772
eV
Raw total energy
-35.7772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
9.8483
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Tm6Cd5Hg

Computed at

2024-12-10 15:05:46

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: agm014397179).

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 agm014397179
data_agm014397179
_cell_length_a     9.02956
_cell_length_b     9.02956
_cell_length_c     9.02956
_cell_angle_alpha  146.46341
_cell_angle_beta   131.49741
_cell_angle_gamma  60.25641
_cell_volume       301.81700
_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
  Tm1 Tm 0.08644 0.33473 0.75171 1.00000
  Tm2 Tm 0.58302 0.33473 0.24829 1.00000
  Tm3 Tm 0.25288 0.00000 0.25288 1.00000
  Tm4 Tm 0.74712 0.00000 0.74712 1.00000
  Tm5 Tm 0.41698 0.66527 0.75171 1.00000
  Tm6 Tm 0.91356 0.66527 0.24829 1.00000
  Cd1 Cd 0.67116 0.17116 0.50000 1.00000
  Cd2 Cd 0.83291 0.83291 0.00000 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
  Cd4 Cd 0.16709 0.16709 0.00000 1.00000
  Cd5 Cd 0.32884 0.82884 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
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