Navigation

HEAS Data Platform · Materials Science Database

Tm10Hg3Os

Alexandria ALEX

Alex-ID: agm022640076 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Tm10Hg3Os
Alex-ID
agm022640076
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
742.00
ų
Cell a
9.4603
Å
Cell b
9.4603
Å
Cell c
9.5733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm10Hg3Os
Tm
20.00 · 71.4%
Hg
6.00 · 21.4%
Os
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3351
eV/atom
Corrected total energy
-123.4366
eV
Raw total energy
-123.4366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.0357
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C10_10_spg194

Decomposition

Tm10Hg3Os

Computed at

2024-12-12 09:17:27

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: agm022640076).

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 agm022640076
data_agm022640076
_cell_length_a     9.46032
_cell_length_b     9.46032
_cell_length_c     9.57330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       741.99995
_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 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.20933 0.79067 0.44161 1.00000
  Tm4 Tm 0.20933 0.41866 0.44161 1.00000
  Tm5 Tm 0.58134 0.79067 0.44161 1.00000
  Tm6 Tm 0.79067 0.20933 0.55839 1.00000
  Tm7 Tm 0.79067 0.58134 0.55839 1.00000
  Tm8 Tm 0.41866 0.20933 0.55839 1.00000
  Tm9 Tm 0.79067 0.20933 0.94161 1.00000
  Tm10 Tm 0.79067 0.58134 0.94161 1.00000
  Tm11 Tm 0.41866 0.20933 0.94161 1.00000
  Tm12 Tm 0.20933 0.79067 0.05839 1.00000
  Tm13 Tm 0.20933 0.41866 0.05839 1.00000
  Tm14 Tm 0.58134 0.79067 0.05839 1.00000
  Tm15 Tm 0.53916 0.46084 0.25000 1.00000
  Tm16 Tm 0.53916 0.07831 0.25000 1.00000
  Tm17 Tm 0.92169 0.46084 0.25000 1.00000
  Tm18 Tm 0.46084 0.53916 0.75000 1.00000
  Tm19 Tm 0.46084 0.92169 0.75000 1.00000
  Tm20 Tm 0.07831 0.53916 0.75000 1.00000
  Hg1 Hg 0.88160 0.11840 0.25000 1.00000
  Hg2 Hg 0.88160 0.76319 0.25000 1.00000
  Hg3 Hg 0.23681 0.11840 0.25000 1.00000
  Hg4 Hg 0.11840 0.88160 0.75000 1.00000
  Hg5 Hg 0.11840 0.23681 0.75000 1.00000
  Hg6 Hg 0.76319 0.88160 0.75000 1.00000
  Os1 Os 0.33333 0.66667 0.25000 1.00000
  Os2 Os 0.66667 0.33333 0.75000 1.00000
Get direct link