Navigation

HEAS Data Platform · Materials Science Database

Tm4FeHg

Alexandria ALEX

Alex-ID: agm069548877 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Tm4FeHg
Alex-ID
agm069548877
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
574.84
ų
Cell a
9.3330
Å
Cell b
9.3330
Å
Cell c
9.3330
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4FeHg
Tm
16.00 · 66.7%
Fe
4.00 · 16.7%
Hg
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.1894
eV/atom
Corrected total energy
-111.3834
eV
Raw total energy
-111.3834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4851
Total magnetisation
0.9586
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Tm10FeHg3 TmFe2 Tm

Computed at

2024-12-10 17:58:26

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: agm069548877).

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 agm069548877
data_agm069548877
_cell_length_a     9.33299
_cell_length_b     9.33299
_cell_length_c     9.33299
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       574.84041
_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 0.59657 0.21029 0.59657 1.00000
  Tm2 Tm 0.21029 0.59657 0.59657 1.00000
  Tm3 Tm 0.59657 0.59657 0.59657 1.00000
  Tm4 Tm 0.59657 0.59657 0.21029 1.00000
  Tm5 Tm 0.43914 0.06086 0.06086 1.00000
  Tm6 Tm 0.06086 0.43914 0.43914 1.00000
  Tm7 Tm 0.43914 0.06086 0.43914 1.00000
  Tm8 Tm 0.06086 0.43914 0.06086 1.00000
  Tm9 Tm 0.06086 0.06086 0.43914 1.00000
  Tm10 Tm 0.43914 0.43914 0.06086 1.00000
  Tm11 Tm 0.80917 0.19083 0.19083 1.00000
  Tm12 Tm 0.19083 0.80917 0.80917 1.00000
  Tm13 Tm 0.80917 0.19083 0.80917 1.00000
  Tm14 Tm 0.19083 0.80917 0.19083 1.00000
  Tm15 Tm 0.19083 0.19083 0.80917 1.00000
  Tm16 Tm 0.80917 0.80917 0.19083 1.00000
  Fe1 Fe 0.38821 0.83537 0.38821 1.00000
  Fe2 Fe 0.83537 0.38821 0.38821 1.00000
  Fe3 Fe 0.38821 0.38821 0.38821 1.00000
  Fe4 Fe 0.38821 0.38821 0.83537 1.00000
  Hg1 Hg 0.83367 0.49898 0.83367 1.00000
  Hg2 Hg 0.49898 0.83367 0.83367 1.00000
  Hg3 Hg 0.83367 0.83367 0.83367 1.00000
  Hg4 Hg 0.83367 0.83367 0.49898 1.00000
Get direct link