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Tm7CdHg4

Alexandria ALEX

Alex-ID: agm003666037 · Space group: C2/m (#12)

Basic Information

Formula
Tm7CdHg4
Alex-ID
agm003666037
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.71
ų
Cell a
5.5163
Å
Cell b
9.0785
Å
Cell c
8.1062
Å
α angle
60.20
°
β angle
70.11
°
γ angle
72.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7CdHg4
Tm
7.00 · 58.3%
Cd
1.00 · 8.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2120
eV/atom
Formation energy
-0.1635
eV/atom
Corrected total energy
-35.6293
eV
Raw total energy
-35.6293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_95_spg12

Decomposition

Tm3CdHg2 Tm2Hg

Computed at

2022-04-08 18:31:53.041520

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: agm003666037).

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 agm003666037
data_agm003666037
_cell_length_a     5.51635
_cell_length_b     9.07851
_cell_length_c     8.10617
_cell_angle_alpha  60.19879
_cell_angle_beta   70.10752
_cell_angle_gamma  72.31320
_cell_volume       326.70837
_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 0.83371 0.88671 0.44587 1.00000
  Tm2 Tm 0.16629 0.11329 0.55413 1.00000
  Tm3 Tm 0.07254 0.60615 0.24876 1.00000
  Tm4 Tm 0.92746 0.39385 0.75124 1.00000
  Tm5 Tm 0.28718 0.64726 0.77838 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.71282 0.35274 0.22162 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.53452 0.30787 0.62309 1.00000
  Hg2 Hg 0.46548 0.69213 0.37691 1.00000
  Hg3 Hg 0.69849 0.71072 0.89231 1.00000
  Hg4 Hg 0.30151 0.28928 0.10769 1.00000
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