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Tm2CdInHg4

Alexandria ALEX

Alex-ID: agm044222528 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tm2CdInHg4
Alex-ID
agm044222528
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.24
ų
Cell a
5.0958
Å
Cell b
5.0958
Å
Cell c
7.2107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2CdInHg4
Tm
2.00 · 25.0%
Cd
1.00 · 12.5%
In
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.2819
eV/atom
Corrected total energy
-16.3353
eV
Raw total energy
-16.3353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

Tm2CdInHg4

Computed at

2025-02-22 23:40:44

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: agm044222528).

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 agm044222528
data_agm044222528
_cell_length_a     5.09585
_cell_length_b     5.09585
_cell_length_c     7.21067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.24413
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.75268 1.00000
  Hg2 Hg 0.00000 0.50000 0.24732 1.00000
  Hg3 Hg 0.50000 0.00000 0.24732 1.00000
  Hg4 Hg 0.50000 0.00000 0.75268 1.00000
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