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HEAS Data Platform · Materials Science Database

TmCuHg

Alexandria ALEX

Alex-ID: agm017076192 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TmCuHg
Alex-ID
agm017076192
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
124.10
ų
Cell a
8.4957
Å
Cell b
8.4957
Å
Cell c
4.1950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCuHg
Tm
2.00 · 33.3%
Cu
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.3182
eV/atom
Corrected total energy
-19.8939
eV
Raw total energy
-19.8939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
3.6469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_575_spg2

Decomposition

TmCu4Hg TmHg

Computed at

2025-04-14 10:21:20

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: agm017076192).

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 agm017076192
data_agm017076192
_cell_length_a     8.49572
_cell_length_b     8.49572
_cell_length_c     4.19500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.80439
_cell_volume       124.09681
_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 0.09989 0.90011 0.25000 1.00000
  Tm2 Tm 0.90011 0.09989 0.75000 1.00000
  Cu1 Cu 0.46073 0.53927 0.25000 1.00000
  Cu2 Cu 0.53927 0.46073 0.75000 1.00000
  Hg1 Hg 0.70321 0.29679 0.75000 1.00000
  Hg2 Hg 0.29679 0.70321 0.25000 1.00000
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