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Sc4TcHg3

Alexandria ALEX

Alex-ID: agm005995359 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc4TcHg3
Alex-ID
agm005995359
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
164.53
ų
Cell a
3.3775
Å
Cell b
3.3775
Å
Cell c
14.4228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4TcHg3
Sc
4.00 · 50.0%
Tc
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.3750
eV/atom
Corrected total energy
-39.7746
eV
Raw total energy
-39.7746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1341
Total magnetisation
0.1577
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Sc6TcHg5 Sc2TcHg

Computed at

2023-10-05 04:54:51.106296

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: agm005995359).

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 agm005995359
data_agm005995359
_cell_length_a     3.37747
_cell_length_b     3.37747
_cell_length_c     14.42285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.52536
_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
  Sc1 Sc 0.00000 0.00000 0.89629 1.00000
  Sc2 Sc 0.00000 0.00000 0.10371 1.00000
  Sc3 Sc 0.00000 0.00000 0.36831 1.00000
  Sc4 Sc 0.00000 0.00000 0.63169 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.23660 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.76340 1.00000
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