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Tm4CdHg7

Alexandria ALEX

Alex-ID: agm003666036 · Space group: C2/m (#12)

Basic Information

Formula
Tm4CdHg7
Alex-ID
agm003666036
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.31
ų
Cell a
5.3238
Å
Cell b
9.5913
Å
Cell c
6.9270
Å
α angle
79.00
°
β angle
67.40
°
γ angle
73.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4CdHg7
Tm
4.00 · 33.3%
Cd
1.00 · 8.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.2103
eV/atom
Corrected total energy
-23.8597
eV
Raw total energy
-23.8597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0714
eV
DOS at Fermi level
6.0503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

TmHg3 Tm3Hg5 Tm2CdHg3

Computed at

2022-04-08 18:27:24.406068

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: agm003666036).

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 agm003666036
data_agm003666036
_cell_length_a     5.32377
_cell_length_b     9.59130
_cell_length_c     6.92705
_cell_angle_alpha  78.99821
_cell_angle_beta   67.40131
_cell_angle_gamma  73.88708
_cell_volume       312.30555
_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 0.58046 0.22399 0.61509 1.00000
  Tm2 Tm 0.41954 0.77601 0.38491 1.00000
  Tm3 Tm 0.73423 0.68141 0.85013 1.00000
  Tm4 Tm 0.26577 0.31859 0.14987 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.80094 0.91555 0.48258 1.00000
  Hg2 Hg 0.19906 0.08445 0.51742 1.00000
  Hg3 Hg 0.07177 0.65397 0.20249 1.00000
  Hg4 Hg 0.92823 0.34603 0.79751 1.00000
  Hg5 Hg 0.35959 0.53739 0.74343 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.64041 0.46261 0.25657 1.00000
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