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SrTm5Hg6

Alexandria ALEX

Alex-ID: agm006116591 · Space group: Cmmm (#65)

Basic Information

Formula
SrTm5Hg6
Alex-ID
agm006116591
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
309.23
ų
Cell a
5.2540
Å
Cell b
7.4271
Å
Cell c
8.3404
Å
α angle
90.00
°
β angle
108.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTm5Hg6
Sr
1.00 · 8.3%
Tm
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.4341
eV/atom
Corrected total energy
-31.4213
eV
Raw total energy
-31.4213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

TmHg SrHg

Computed at

2023-09-09 07:06:37.323394

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: agm006116591).

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 agm006116591
data_agm006116591
_cell_length_a     5.25400
_cell_length_b     7.42710
_cell_length_c     8.34036
_cell_angle_alpha  90.00015
_cell_angle_beta   108.17173
_cell_angle_gamma  89.99975
_cell_volume       309.22538
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66273 0.50000 0.32556 1.00000
  Tm2 Tm 0.33141 0.00000 0.66206 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.66859 1.00000 0.33794 1.00000
  Tm5 Tm 0.33727 0.50000 0.67444 1.00000
  Hg1 Hg 0.82784 0.73871 0.65542 1.00000
  Hg2 Hg 0.82784 0.26129 0.65542 1.00000
  Hg3 Hg 0.50000 0.26516 0.00000 1.00000
  Hg4 Hg 0.50000 0.73484 1.00000 1.00000
  Hg5 Hg 0.17216 0.73871 0.34458 1.00000
  Hg6 Hg 0.17216 0.26129 0.34458 1.00000
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