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TmSnHg3

Alexandria ALEX

Alex-ID: agm005877264 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TmSnHg3
Alex-ID
agm005877264
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
509.43
ų
Cell a
6.5794
Å
Cell b
7.6857
Å
Cell c
10.0744
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSnHg3
Tm
4.00 · 20.0%
Sn
4.00 · 20.0%
Hg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-0.1736
eV/atom
Corrected total energy
-41.7011
eV
Raw total energy
-41.7011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4893_spg62

Decomposition

TmSnHg Hg

Computed at

2023-07-05 22:02:09.957333

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: agm005877264).

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 agm005877264
data_agm005877264
_cell_length_a     6.57938
_cell_length_b     7.68567
_cell_length_c     10.07445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       509.43404
_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 0.75000 0.33294 0.57693 1.00000
  Tm2 Tm 0.25000 0.16706 0.07693 1.00000
  Tm3 Tm 0.25000 0.66706 0.42307 1.00000
  Tm4 Tm 0.75000 0.83294 0.92307 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Sn4 Sn 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.01516 0.84397 0.19188 1.00000
  Hg2 Hg 0.51516 0.65603 0.69188 1.00000
  Hg3 Hg 0.98484 0.65603 0.69188 1.00000
  Hg4 Hg 0.51516 0.15603 0.80812 1.00000
  Hg5 Hg 0.98484 0.15603 0.80812 1.00000
  Hg6 Hg 0.48484 0.34397 0.30812 1.00000
  Hg7 Hg 0.01516 0.34397 0.30812 1.00000
  Hg8 Hg 0.48484 0.84397 0.19188 1.00000
  Hg9 Hg 0.75000 0.15456 0.10753 1.00000
  Hg10 Hg 0.25000 0.34544 0.60753 1.00000
  Hg11 Hg 0.25000 0.84544 0.89247 1.00000
  Hg12 Hg 0.75000 0.65456 0.39247 1.00000
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