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Tm6Cu2Hg3Os

Alexandria ALEX

Alex-ID: agm038453024 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tm6Cu2Hg3Os
Alex-ID
agm038453024
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
266.77
ų
Cell a
7.7566
Å
Cell b
7.7566
Å
Cell c
7.4039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Cu2Hg3Os
Tm
6.00 · 50.0%
Cu
2.00 · 16.7%
Hg
3.00 · 25.0%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3988
eV/atom
Corrected total energy
-52.2465
eV
Raw total energy
-52.2465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
6.7614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Tm6Cu2Hg3Os

Computed at

2024-09-13 13:31:31.178465

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: agm038453024).

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 agm038453024
data_agm038453024
_cell_length_a     7.75656
_cell_length_b     7.75656
_cell_length_c     7.40393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.21042
_cell_volume       266.77141
_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 0.83655 0.16345 0.22362 1.00000
  Tm2 Tm 0.50000 0.50000 0.78028 1.00000
  Tm3 Tm 0.16345 0.83655 0.77638 1.00000
  Tm4 Tm 0.16345 0.83655 0.22362 1.00000
  Tm5 Tm 0.50000 0.50000 0.21972 1.00000
  Tm6 Tm 0.83655 0.16345 0.77638 1.00000
  Cu1 Cu 0.66949 0.33051 0.00000 1.00000
  Cu2 Cu 0.33051 0.66949 0.00000 1.00000
  Hg1 Hg 0.33465 0.66535 0.50000 1.00000
  Hg2 Hg 0.66535 0.33465 0.50000 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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