Navigation

HEAS Data Platform · Materials Science Database

TlCr4HgH8

Alexandria ALEX

Alex-ID: agm006989591 · Space group: R3m (#160)

Basic Information

Formula
TlCr4HgH8
Alex-ID
agm006989591
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
168.87
ų
Cell a
7.8143
Å
Cell b
7.8143
Å
Cell c
7.8143
Å
α angle
38.86
°
β angle
38.86
°
γ angle
38.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCr4HgH8
Tl
1.00 · 7.1%
Cr
4.00 · 28.6%
Hg
1.00 · 7.1%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
0.0675
eV/atom
Corrected total energy
-66.1940
eV
Raw total energy
-66.1940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6748
Total magnetisation
5.9276
μB

Additional Information

Prototype ID

ABC4D8_92_spg160

Decomposition

CrH Tl HgH4

Computed at

2024-01-28 12:57:40.644444

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: agm006989591).

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 agm006989591
data_agm006989591
_cell_length_a     7.81427
_cell_length_b     7.81427
_cell_length_c     7.81427
_cell_angle_alpha  38.85810
_cell_angle_beta   38.85810
_cell_angle_gamma  38.85810
_cell_volume       168.86623
_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
  Tl1 Tl 0.63067 0.63067 0.63067 1.00000
  Cr1 Cr 0.49319 0.49319 0.49319 1.00000
  Cr2 Cr 0.98631 0.98631 0.48569 1.00000
  Cr3 Cr 0.48569 0.98631 0.98631 1.00000
  Cr4 Cr 0.98631 0.48569 0.98631 1.00000
  Hg1 Hg 0.01443 0.01443 0.01443 1.00000
  H1 H 0.70555 0.70555 0.18984 1.00000
  H2 H 0.18984 0.70555 0.70555 1.00000
  H3 H 0.70555 0.18984 0.70555 1.00000
  H4 H 0.77387 0.77387 0.77387 1.00000
  H5 H 0.28836 0.28836 0.75357 1.00000
  H6 H 0.75357 0.28836 0.28836 1.00000
  H7 H 0.28836 0.75357 0.28836 1.00000
  H8 H 0.19828 0.19828 0.19828 1.00000
Get direct link