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Tm8HgOs2

Alexandria ALEX

Alex-ID: agm005909620 · Space group: Imm2 (#44)

Basic Information

Formula
Tm8HgOs2
Alex-ID
agm005909620
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
274.31
ų
Cell a
5.1168
Å
Cell b
6.8703
Å
Cell c
8.9004
Å
α angle
112.69
°
β angle
106.69
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8HgOs2
Tm
8.00 · 72.7%
Hg
1.00 · 9.1%
Os
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.2598
eV/atom
Corrected total energy
-61.4501
eV
Raw total energy
-61.4501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0939
eV
DOS at Fermi level
7.3418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Tm4HgOs Tm10Hg3Os Tm3Os

Computed at

2023-10-01 16:00:49

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: agm005909620).

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 agm005909620
data_agm005909620
_cell_length_a     5.11679
_cell_length_b     6.87034
_cell_length_c     8.90036
_cell_angle_alpha  112.69181
_cell_angle_beta   106.69390
_cell_angle_gamma  90.00767
_cell_volume       274.31043
_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 0.63655 0.26933 0.90905 1.00000
  Tm2 Tm 0.97050 0.01825 0.57749 1.00000
  Tm3 Tm 0.30209 0.34980 0.24068 1.00000
  Tm4 Tm 0.74719 0.93454 0.13080 1.00000
  Tm5 Tm 0.34634 0.85266 0.32928 1.00000
  Tm6 Tm 0.92621 0.43255 0.48892 1.00000
  Tm7 Tm 0.13688 0.55352 0.90916 1.00000
  Tm8 Tm 0.52566 0.71273 0.68744 1.00000
  Hg1 Hg 0.13646 0.97635 0.90909 1.00000
  Os1 Os 0.80516 0.61919 0.24706 1.00000
  Os2 Os 0.46696 0.28108 0.57103 1.00000
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