Tm(HgCl3)3

Alexandria ALEX

Alex-ID: agm006012853 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Tm(HgCl3)3

Alex-ID

agm006012853

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

860.72

Å³

Cell a

9.3782

Cell b

10.2852

Cell c

11.1130

α angle

74.21

β angle

65.04

γ angle

62.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm(HgCl3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0718

eV/atom

Formation energy

-1.4527

eV/atom

Corrected total energy

-71.4492

Raw total energy

-71.4492

Electronic Structure

Indirect band gap

2.3774

Direct band gap

2.4243

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_164_spg9

Decomposition

HgCl2 TmCl3

Computed at

2023-08-09 11:41:39.475039

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: agm006012853).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006012853
data_agm006012853
_cell_length_a     9.37824
_cell_length_b     10.28518
_cell_length_c     11.11305
_cell_angle_alpha  74.20959
_cell_angle_beta   65.04239
_cell_angle_gamma  62.87643
_cell_volume       860.72164
_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 0.02195 0.49900 0.01530 1.00000
  Tm2 Tm 0.46375 0.99900 0.51530 1.00000
  Hg1 Hg 0.80662 0.57641 0.68543 1.00000
  Hg2 Hg 0.93155 0.07641 0.18543 1.00000
  Hg3 Hg 0.98516 0.92145 0.84521 1.00000
  Hg4 Hg 0.24818 0.42145 0.34521 1.00000
  Hg5 Hg 0.57962 0.25595 0.72829 1.00000
  Hg6 Hg 0.43614 0.75595 0.22829 1.00000
  Cl1 Cl 0.34108 0.15764 0.32250 1.00000
  Cl2 Cl 0.17879 0.65764 0.82250 1.00000
  Cl3 Cl 0.33485 0.28702 0.94494 1.00000
  Cl4 Cl 0.43319 0.78702 0.44494 1.00000
  Cl5 Cl 0.16255 0.08437 0.69206 1.00000
  Cl6 Cl 0.06102 0.58437 0.19206 1.00000
  Cl7 Cl 0.74750 0.73842 0.04588 1.00000
  Cl8 Cl 0.46820 0.23842 0.54588 1.00000
  Cl9 Cl 0.79013 0.91830 0.37370 1.00000
  Cl10 Cl 0.91787 0.41830 0.87370 1.00000
  Cl11 Cl 0.54146 0.80873 0.71605 1.00000
  Cl12 Cl 0.93376 0.30873 0.21605 1.00000
  Cl13 Cl 0.50473 0.49429 0.19837 1.00000
  Cl14 Cl 0.80261 0.99429 0.69837 1.00000
  Cl15 Cl 0.73466 0.42001 0.58821 1.00000
  Cl16 Cl 0.25712 0.92001 0.08821 1.00000
  Cl17 Cl 0.79294 0.09591 0.02191 1.00000
  Cl18 Cl 0.08924 0.59591 0.52191 1.00000

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