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Tb4Y5Hg4

Alexandria ALEX

Alex-ID: agm028936628 · Space group: I4/m (#87)

Basic Information

Formula
Tb4Y5Hg4
Alex-ID
agm028936628
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
370.95
ų
Cell a
8.8557
Å
Cell b
8.8557
Å
Cell c
8.8557
Å
α angle
94.89
°
β angle
94.89
°
γ angle
146.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y5Hg4
Tb
4.00 · 30.8%
Y
5.00 · 38.5%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.3301
eV/atom
Corrected total energy
-56.5796
eV
Raw total energy
-56.5796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_12_spg87

Decomposition

TbYHg Y2Hg Tb

Computed at

2025-01-17 05:57:52

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: agm028936628).

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 agm028936628
data_agm028936628
_cell_length_a     8.85566
_cell_length_b     8.85566
_cell_length_c     8.85566
_cell_angle_alpha  94.88951
_cell_angle_beta   94.88951
_cell_angle_gamma  146.05060
_cell_volume       370.94564
_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 0.60859 0.09849 0.70709 1.00000
  Tb2 Tb 0.09849 0.39141 0.48990 1.00000
  Tb3 Tb 0.39141 0.90151 0.29291 1.00000
  Tb4 Tb 0.90151 0.60859 0.51010 1.00000
  Y1 Y 0.38391 0.31702 0.70093 1.00000
  Y2 Y 0.61609 0.68298 0.29907 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.68298 0.38391 0.06688 1.00000
  Y5 Y 0.31702 0.61609 0.93312 1.00000
  Hg1 Hg 0.90087 0.23754 0.13841 1.00000
  Hg2 Hg 0.09913 0.76246 0.86159 1.00000
  Hg3 Hg 0.23754 0.09913 0.33667 1.00000
  Hg4 Hg 0.76246 0.90087 0.66333 1.00000
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