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Ta3HgN

Alexandria ALEX

Alex-ID: agm002292123 · Space group: Cmcm (#63)

Basic Information

Formula
Ta3HgN
Alex-ID
agm002292123
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
158.73
ų
Cell a
3.0634
Å
Cell b
5.8391
Å
Cell c
9.2029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3HgN
N
2.00 · 20.0%
Hg
2.00 · 20.0%
Ta
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2383
eV/atom
Formation energy
-0.3903
eV/atom
Corrected total energy
-91.6455
eV
Raw total energy
-91.6455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0801
eV
DOS at Fermi level
4.3961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Ta2N Ta Hg

Computed at

2018-10-14 05:38:38

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: agm002292123).

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 agm002292123
data_agm002292123
_cell_length_a     3.06337
_cell_length_b     5.83907
_cell_length_c     9.20287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.36476
_cell_volume       158.73035
_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
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.74661 0.50029 0.75000 1.00000
  Hg2 Hg 0.25339 0.49971 0.25000 1.00000
  Ta1 Ta 0.36853 0.74386 0.97986 1.00000
  Ta2 Ta 0.63147 0.25614 0.47986 1.00000
  Ta3 Ta 0.63147 0.25614 0.02014 1.00000
  Ta4 Ta 0.36853 0.74386 0.52014 1.00000
  Ta5 Ta 0.01708 0.03759 0.75000 1.00000
  Ta6 Ta 0.98292 0.96241 0.25000 1.00000
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