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Y4TcHg

Alexandria ALEX

Alex-ID: agm005804329 · Space group: C2/c (#15)

Basic Information

Formula
Y4TcHg
Alex-ID
agm005804329
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
329.82
ų
Cell a
6.3209
Å
Cell b
7.6450
Å
Cell c
7.6450
Å
α angle
112.06
°
β angle
98.62
°
γ angle
98.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4TcHg
Y
8.00 · 66.7%
Tc
2.00 · 16.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2442
eV/atom
Corrected total energy
-76.0889
eV
Raw total energy
-76.0889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
9.8568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Y4TcHg

Computed at

2023-07-31 15:29:12.081985

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: agm005804329).

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 agm005804329
data_agm005804329
_cell_length_a     6.32090
_cell_length_b     7.64503
_cell_length_c     7.64503
_cell_angle_alpha  112.06233
_cell_angle_beta   98.62485
_cell_angle_gamma  98.62478
_cell_volume       329.82051
_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
  Y1 Y 0.90619 0.63489 0.79513 1.00000
  Y2 Y 0.04113 0.93387 0.27504 1.00000
  Y3 Y 0.59381 0.20487 0.36511 1.00000
  Y4 Y 0.45887 0.72496 0.06612 1.00000
  Y5 Y 0.54113 0.27504 0.93388 1.00000
  Y6 Y 0.40619 0.79513 0.63489 1.00000
  Y7 Y 0.95887 0.06613 0.72496 1.00000
  Y8 Y 0.09381 0.36511 0.20487 1.00000
  Tc1 Tc 0.25000 0.99861 0.00139 1.00000
  Tc2 Tc 0.75000 0.00139 0.99861 1.00000
  Hg1 Hg 0.75000 0.62759 0.37241 1.00000
  Hg2 Hg 0.25000 0.37241 0.62759 1.00000
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