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Tb2Ho5Ni2Hg

Alexandria ALEX

Alex-ID: agm034402862 · Space group: P4/mbm (#127)

Basic Information

Formula
Tb2Ho5Ni2Hg
Alex-ID
agm034402862
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
515.61
ų
Cell a
11.9608
Å
Cell b
11.9608
Å
Cell c
3.6041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho5Ni2Hg
Tb
4.00 · 20.0%
Ho
10.00 · 50.0%
Ni
4.00 · 20.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.3006
eV/atom
Corrected total energy
-94.1839
eV
Raw total energy
-94.1839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Ho12Ni5Hg Ho10NiHg3 Ho3Ni Tb4NiHg

Computed at

2024-11-10 12:12:05.227602

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: agm034402862).

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 agm034402862
data_agm034402862
_cell_length_a     11.96082
_cell_length_b     11.96082
_cell_length_c     3.60411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       515.60931
_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 0.82063 0.32063 0.00000 1.00000
  Tb2 Tb 0.17937 0.67937 0.00000 1.00000
  Tb3 Tb 0.67937 0.82063 0.00000 1.00000
  Tb4 Tb 0.32063 0.17937 0.00000 1.00000
  Ho1 Ho 0.93705 0.78829 0.50000 1.00000
  Ho2 Ho 0.06295 0.21171 0.50000 1.00000
  Ho3 Ho 0.21171 0.93705 0.50000 1.00000
  Ho4 Ho 0.56295 0.28829 0.50000 1.00000
  Ho5 Ho 0.78829 0.06295 0.50000 1.00000
  Ho6 Ho 0.43705 0.71171 0.50000 1.00000
  Ho7 Ho 0.28829 0.43705 0.50000 1.00000
  Ho8 Ho 0.71171 0.56295 0.50000 1.00000
  Ho9 Ho 0.00000 0.50000 0.50000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.37024 0.87024 0.00000 1.00000
  Ni2 Ni 0.62976 0.12976 0.00000 1.00000
  Ni3 Ni 0.12976 0.37024 0.00000 1.00000
  Ni4 Ni 0.87024 0.62976 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
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