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Tm3Zn8Hg3

Alexandria ALEX

Alex-ID: agm008317087 · Space group: Immm (#71)

Basic Information

Formula
Tm3Zn8Hg3
Alex-ID
agm008317087
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
269.89
ų
Cell a
8.3417
Å
Cell b
8.3417
Å
Cell c
8.3417
Å
α angle
149.47
°
β angle
111.29
°
γ angle
77.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Zn8Hg3
Tm
3.00 · 21.4%
Zn
8.00 · 57.1%
Hg
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.2348
eV/atom
Corrected total energy
-28.0104
eV
Raw total energy
-28.0104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_114_spg12

Decomposition

TmHg3 Tm2Zn17 TmZn3

Computed at

2024-05-06 02:53:17.551239

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: agm008317087).

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 agm008317087
data_agm008317087
_cell_length_a     8.34168
_cell_length_b     8.34168
_cell_length_c     8.34168
_cell_angle_alpha  149.47328
_cell_angle_beta   111.28975
_cell_angle_gamma  77.02788
_cell_volume       269.88941
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.80026 0.80026 0.00000 1.00000
  Tm3 Tm 0.19974 0.19974 0.00000 1.00000
  Zn1 Zn 0.38077 0.64713 0.73364 1.00000
  Zn2 Zn 0.61923 0.35287 0.26636 1.00000
  Zn3 Zn 0.91350 0.64713 0.26636 1.00000
  Zn4 Zn 0.08650 0.35287 0.73364 1.00000
  Zn5 Zn 0.45859 0.82892 0.62967 1.00000
  Zn6 Zn 0.54141 0.17108 0.37033 1.00000
  Zn7 Zn 0.19924 0.82892 0.37033 1.00000
  Zn8 Zn 0.80076 0.17108 0.62967 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.78020 0.00000 0.78020 1.00000
  Hg3 Hg 0.21980 0.00000 0.21980 1.00000
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