Navigation

HEAS Data Platform · Materials Science Database

Tm3Zr2Hg3

Alexandria ALEX

Alex-ID: agm009674496 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Tm3Zr2Hg3
Alex-ID
agm009674496
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
397.82
ų
Cell a
5.2996
Å
Cell b
5.5632
Å
Cell c
13.4933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Zr2Hg3
Tm
6.00 · 37.5%
Zr
4.00 · 25.0%
Hg
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2886
eV/atom
Formation energy
-0.0483
eV/atom
Corrected total energy
-63.9594
eV
Raw total energy
-63.9594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_182_spg59

Decomposition

Zr TmHg

Computed at

2024-07-14 17:54:13.151893

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: agm009674496).

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 agm009674496
data_agm009674496
_cell_length_a     5.29961
_cell_length_b     5.56318
_cell_length_c     13.49325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.81743
_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 0.68213 0.26041 1.00000
  Tm2 Tm 0.00000 0.31787 0.76041 1.00000
  Tm3 Tm 0.50000 0.68213 0.73959 1.00000
  Tm4 Tm 0.00000 0.31787 0.23959 1.00000
  Tm5 Tm 0.00000 0.39127 0.50000 1.00000
  Tm6 Tm 0.50000 0.60873 0.00000 1.00000
  Zr1 Zr 0.00000 0.82521 0.89764 1.00000
  Zr2 Zr 0.50000 0.17479 0.39764 1.00000
  Zr3 Zr 0.00000 0.82521 0.10236 1.00000
  Zr4 Zr 0.50000 0.17479 0.60236 1.00000
  Hg1 Hg 0.00000 0.85976 0.35608 1.00000
  Hg2 Hg 0.50000 0.14024 0.85608 1.00000
  Hg3 Hg 0.00000 0.85976 0.64392 1.00000
  Hg4 Hg 0.50000 0.14024 0.14392 1.00000
  Hg5 Hg 0.50000 0.68238 0.50000 1.00000
  Hg6 Hg 0.00000 0.31762 0.00000 1.00000
Get direct link