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Tm3HgPt

Alexandria ALEX

Alex-ID: agm005777744 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Tm3HgPt
Alex-ID
agm005777744
Elements
3
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
268.24
ų
Cell a
5.3785
Å
Cell b
6.1202
Å
Cell c
8.1487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3HgPt
Tm
6.00 · 60.0%
Hg
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.6055
eV/atom
Corrected total energy
-45.7822
eV
Raw total energy
-45.7822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
11.8707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2780_spg51

Decomposition

Tm2Pt TmHg

Computed at

2023-07-06 03:15:31.576614

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: agm005777744).

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 agm005777744
data_agm005777744
_cell_length_a     5.37853
_cell_length_b     6.12018
_cell_length_c     8.14871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.23575
_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 0.43899 0.50006 1.00000
  Tm2 Tm 0.50000 0.18895 0.86620 1.00000
  Tm3 Tm 0.00000 0.68930 0.77794 1.00000
  Tm4 Tm 0.50000 0.93899 0.49994 1.00000
  Tm5 Tm 0.00000 0.18930 0.22206 1.00000
  Tm6 Tm 0.50000 0.68895 0.13380 1.00000
  Hg1 Hg 0.00000 0.68921 0.37408 1.00000
  Hg2 Hg 0.00000 0.18921 0.62592 1.00000
  Pt1 Pt 0.50000 0.68900 0.79930 1.00000
  Pt2 Pt 0.50000 0.18900 0.20070 1.00000
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