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Tb2Tm5Ni2Hg

Alexandria ALEX

Alex-ID: agm030335182 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb2Tm5Ni2Hg
Alex-ID
agm030335182
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
504.23
ų
Cell a
11.8834
Å
Cell b
11.8834
Å
Cell c
3.5706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm5Ni2Hg
Tb
4.00 · 20.0%
Tm
10.00 · 50.0%
Ni
4.00 · 20.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.3142
eV/atom
Corrected total energy
-93.3862
eV
Raw total energy
-93.3862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9260
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D5_57_spg55

Decomposition

Tm12Ni5Hg Tb10NiHg3 Tm10NiHg3 Tb

Computed at

2025-02-28 02:57:12

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: agm030335182).

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 agm030335182
data_agm030335182
_cell_length_a     11.88342
_cell_length_b     11.88342
_cell_length_c     3.57062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.22819
_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 0.82100 0.32100 0.00000 1.00000
  Tb2 Tb 0.17900 0.67900 0.00000 1.00000
  Tb3 Tb 0.32100 0.17900 0.00000 1.00000
  Tb4 Tb 0.67900 0.82100 0.00000 1.00000
  Tm1 Tm 0.28854 0.43640 0.50000 1.00000
  Tm2 Tm 0.71146 0.56360 0.50000 1.00000
  Tm3 Tm 0.43640 0.71146 0.50000 1.00000
  Tm4 Tm 0.78854 0.06360 0.50000 1.00000
  Tm5 Tm 0.56360 0.28854 0.50000 1.00000
  Tm6 Tm 0.21146 0.93640 0.50000 1.00000
  Tm7 Tm 0.93640 0.78854 0.50000 1.00000
  Tm8 Tm 0.06360 0.21146 0.50000 1.00000
  Tm9 Tm 0.00000 0.50000 0.50000 1.00000
  Tm10 Tm 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.37043 0.87043 0.00000 1.00000
  Ni2 Ni 0.62957 0.12957 0.00000 1.00000
  Ni3 Ni 0.87043 0.62957 0.00000 1.00000
  Ni4 Ni 0.12957 0.37043 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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