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Tm2HgH

Alexandria ALEX

Alex-ID: agm003625331 · Space group: P2_1/c (#14)

Basic Information

Formula
Tm2HgH
Alex-ID
agm003625331
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
326.61
ų
Cell a
6.9400
Å
Cell b
5.5280
Å
Cell c
8.7792
Å
α angle
90.00
°
β angle
104.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2HgH
Tm
8.00 · 50.0%
Hg
4.00 · 25.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
-0.3518
eV/atom
Corrected total energy
-55.8037
eV
Raw total energy
-55.8037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
11.1925
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_8140_spg14

Decomposition

Tm2HgH2 Tm2Hg

Computed at

2022-04-14 13:24:44.328691

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: agm003625331).

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 agm003625331
data_agm003625331
_cell_length_a     6.94002
_cell_length_b     5.52797
_cell_length_c     8.77915
_cell_angle_alpha  90.00000
_cell_angle_beta   104.13255
_cell_angle_gamma  90.00000
_cell_volume       326.61156
_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 0.64158 0.70995 0.21667 1.00000
  Tm2 Tm 0.14158 0.79005 0.21667 1.00000
  Tm3 Tm 0.98759 0.25362 0.41683 1.00000
  Tm4 Tm 0.85842 0.20995 0.78333 1.00000
  Tm5 Tm 0.01241 0.74638 0.58317 1.00000
  Tm6 Tm 0.51241 0.75362 0.58317 1.00000
  Tm7 Tm 0.35842 0.29005 0.78333 1.00000
  Tm8 Tm 0.48759 0.24638 0.41683 1.00000
  Hg1 Hg 0.21224 0.29440 0.09194 1.00000
  Hg2 Hg 0.28776 0.79440 0.90806 1.00000
  Hg3 Hg 0.71224 0.20560 0.09194 1.00000
  Hg4 Hg 0.78776 0.70560 0.90806 1.00000
  H1 H 0.76903 0.03282 0.54372 1.00000
  H2 H 0.26903 0.46718 0.54372 1.00000
  H3 H 0.23097 0.96718 0.45628 1.00000
  H4 H 0.73097 0.53282 0.45628 1.00000
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