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TbEr3Hg4

Alexandria ALEX

Alex-ID: agm046799059 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbEr3Hg4
Alex-ID
agm046799059
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
203.07
ų
Cell a
3.6955
Å
Cell b
3.6955
Å
Cell c
14.8698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr3Hg4
Tb
1.00 · 12.5%
Er
3.00 · 37.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.4497
eV/atom
Corrected total energy
-23.3626
eV
Raw total energy
-23.3626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
7.7241
Total magnetisation
0.2197
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

TbEr4Hg5 TbHg

Computed at

2024-11-01 09:35:49.246607

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: agm046799059).

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 agm046799059
data_agm046799059
_cell_length_a     3.69547
_cell_length_b     3.69547
_cell_length_c     14.86979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.06972
_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 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.25184 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.74816 1.00000
  Hg1 Hg 0.00000 0.00000 0.87076 1.00000
  Hg2 Hg 0.00000 0.00000 0.12924 1.00000
  Hg3 Hg 0.00000 0.00000 0.37518 1.00000
  Hg4 Hg 0.00000 0.00000 0.62482 1.00000
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