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CdTcHg3

Alexandria ALEX

Alex-ID: agm002609986 · Space group: Pm-3m (#221)

Basic Information

Formula
CdTcHg3
Alex-ID
agm002609986
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
158.84
ų
Cell a
5.4157
Å
Cell b
5.4157
Å
Cell c
5.4157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdTcHg3
Tc
1.00 · 20.0%
Hg
3.00 · 60.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
1.2190
eV/atom
Formation energy
1.2190
eV/atom
Corrected total energy
-6.2774
eV
Raw total energy
-6.2774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5370
Total magnetisation
4.3491
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Cd Tc Hg

Computed at

2015-12-15 16:01:40

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: agm002609986).

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 agm002609986
data_agm002609986
_cell_length_a     5.41566
_cell_length_b     5.41566
_cell_length_c     5.41566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.83798
_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
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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