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Tm4HgF12

Alexandria ALEX

Alex-ID: agm099642014 · Space group: P1 (#1)

Basic Information

Formula
Tm4HgF12
Alex-ID
agm099642014
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
309.62
ų
Cell a
4.2015
Å
Cell b
7.6994
Å
Cell c
9.9937
Å
α angle
77.49
°
β angle
98.81
°
γ angle
85.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4HgF12
Tm
4.00 · 23.5%
Hg
1.00 · 5.9%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-4.1650
eV/atom
Corrected total energy
-106.0991
eV
Raw total energy
-106.0991
eV

Electronic Structure

Indirect band gap
3.9912
eV
Direct band gap
3.9912
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1032_spg1

Decomposition

Hg TmF3

Computed at

2025-04-15 13:13:49

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: agm099642014).

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 agm099642014
data_agm099642014
_cell_length_a     4.20149
_cell_length_b     7.69940
_cell_length_c     9.99369
_cell_angle_alpha  77.48646
_cell_angle_beta   98.81051
_cell_angle_gamma  85.25499
_cell_volume       309.62240
_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 0.91557 0.15134 0.05591 1.00000
  Tm2 Tm 0.78888 0.61925 0.20546 1.00000
  Tm3 Tm 0.49091 0.95452 0.45934 1.00000
  Tm4 Tm 0.72112 0.40212 0.62195 1.00000
  Hg1 Hg 0.29513 0.75493 0.85233 1.00000
  F1 F 0.30101 0.56321 0.22090 1.00000
  F2 F 0.40421 0.14582 0.02775 1.00000
  F3 F 0.64474 0.83335 0.30290 1.00000
  F4 F 0.54814 0.18089 0.54693 1.00000
  F5 F 0.02415 0.93836 0.52132 1.00000
  F6 F 0.23139 0.42135 0.66948 1.00000
  F7 F 0.15739 0.10341 0.27275 1.00000
  F8 F 0.85894 0.46357 0.41475 1.00000
  F9 F 0.59319 0.68557 0.58349 1.00000
  F10 F 0.83194 0.24921 0.83357 1.00000
  F11 F 0.90094 0.86638 0.07480 1.00000
  F12 F 0.79235 0.41671 0.08637 1.00000
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