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TbY2ScHg4

Alexandria ALEX

Alex-ID: agm035948614 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbY2ScHg4
Alex-ID
agm035948614
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
199.69
ų
Cell a
5.1806
Å
Cell b
5.1806
Å
Cell c
7.4404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2ScHg4
Tb
1.00 · 12.5%
Y
2.00 · 25.0%
Sc
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.4440
eV/atom
Corrected total energy
-28.8858
eV
Raw total energy
-28.8858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.8987
Total magnetisation
0.5168
μB

Additional Information

Prototype ID

ABC2D4_85_spg111

Decomposition

TbY5Hg6 TbHg ScHg

Computed at

2025-02-06 12:40:25

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: agm035948614).

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 agm035948614
data_agm035948614
_cell_length_a     5.18064
_cell_length_b     5.18064
_cell_length_c     7.44043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.69393
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.25996 1.00000
  Hg2 Hg 0.50000 0.00000 0.74004 1.00000
  Hg3 Hg 0.00000 0.50000 0.25996 1.00000
  Hg4 Hg 0.00000 0.50000 0.74004 1.00000
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