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Tm3(CoHg)2

Alexandria ALEX

Alex-ID: agm011252002 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(CoHg)2
Alex-ID
agm011252002
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.88
ų
Cell a
5.7506
Å
Cell b
5.7506
Å
Cell c
8.0081
Å
α angle
69.85
°
β angle
110.15
°
γ angle
142.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(CoHg)2
Tm
3.00 · 42.9%
Co
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.3287
eV/atom
Corrected total energy
-30.6852
eV
Raw total energy
-30.6852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_34_spg12

Decomposition

TmCo2 TmHg

Computed at

2025-06-11 08:07:40

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: agm011252002).

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 agm011252002
data_agm011252002
_cell_length_a     5.75065
_cell_length_b     5.75065
_cell_length_c     8.00811
_cell_angle_alpha  69.85321
_cell_angle_beta   110.14679
_cell_angle_gamma  142.28974
_cell_volume       150.87721
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.80854 0.19146 0.31949 1.00000
  Tm3 Tm 0.19146 0.80854 0.68051 1.00000
  Co1 Co 0.69721 0.30279 0.94324 1.00000
  Co2 Co 0.30279 0.69721 0.05676 1.00000
  Hg1 Hg 0.45957 0.54043 0.66562 1.00000
  Hg2 Hg 0.54043 0.45957 0.33438 1.00000
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