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Tm3Mg5Hg2

Alexandria ALEX

Alex-ID: agm003344934 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Tm3Mg5Hg2
Alex-ID
agm003344934
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
508.29
ų
Cell a
6.1966
Å
Cell b
9.5839
Å
Cell c
9.5839
Å
α angle
87.81
°
β angle
71.14
°
γ angle
71.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Mg5Hg2
Tm
6.00 · 30.0%
Mg
10.00 · 50.0%
Hg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1825
eV/atom
Formation energy
-0.0564
eV/atom
Corrected total energy
-45.3472
eV
Raw total energy
-45.3472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
13.3895
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C5_99_spg72

Decomposition

TmMgHg TmMg3

Computed at

2022-02-02 10:05:41.411533

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: agm003344934).

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 agm003344934
data_agm003344934
_cell_length_a     6.19661
_cell_length_b     9.58393
_cell_length_c     9.58393
_cell_angle_alpha  87.81047
_cell_angle_beta   71.13856
_cell_angle_gamma  71.13852
_cell_volume       508.28594
_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 0.25000 0.00000 0.00000 1.00000
  Tm2 Tm 0.75000 0.00000 0.00000 1.00000
  Tm3 Tm 0.36440 0.37413 0.89706 1.00000
  Tm4 Tm 0.63560 0.62587 0.10294 1.00000
  Tm5 Tm 0.86440 0.89706 0.37413 1.00000
  Tm6 Tm 0.13560 0.10294 0.62587 1.00000
  Mg1 Mg 0.25000 0.50000 0.50000 1.00000
  Mg2 Mg 0.75000 0.50000 0.50000 1.00000
  Mg3 Mg 0.50670 0.74330 0.74330 1.00000
  Mg4 Mg 0.99330 0.25670 0.25670 1.00000
  Mg5 Mg 0.49330 0.25670 0.25670 1.00000
  Mg6 Mg 0.00670 0.74330 0.74330 1.00000
  Mg7 Mg 0.11117 0.54295 0.23471 1.00000
  Mg8 Mg 0.88883 0.45705 0.76529 1.00000
  Mg9 Mg 0.61117 0.23471 0.54295 1.00000
  Mg10 Mg 0.38883 0.76529 0.45705 1.00000
  Hg1 Hg 0.13713 0.71548 0.01027 1.00000
  Hg2 Hg 0.86287 0.28452 0.98973 1.00000
  Hg3 Hg 0.63713 0.01027 0.71548 1.00000
  Hg4 Hg 0.36287 0.98973 0.28452 1.00000
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