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Tb2YErHg2

Alexandria ALEX

Alex-ID: agm048597571 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Tb2YErHg2
Alex-ID
agm048597571
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
334.16
ų
Cell a
5.0992
Å
Cell b
7.1061
Å
Cell c
9.2221
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YErHg2
Tb
4.00 · 33.3%
Y
2.00 · 16.7%
Er
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.3505
eV/atom
Corrected total energy
-46.2313
eV
Raw total energy
-46.2313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0441
eV
DOS at Fermi level
4.6362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_587_spg26

Decomposition

Tb2Hg YErHg

Computed at

2024-11-26 12:11:15.932975

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: agm048597571).

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 agm048597571
data_agm048597571
_cell_length_a     5.09918
_cell_length_b     7.10610
_cell_length_c     9.22208
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.16466
_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 0.02243 0.44264 1.00000
  Tb2 Tb 0.00000 0.33881 0.32578 1.00000
  Tb3 Tb 0.50000 0.52243 0.55736 1.00000
  Tb4 Tb 0.00000 0.83881 0.67422 1.00000
  Y1 Y 0.00000 0.99116 0.05515 1.00000
  Y2 Y 0.00000 0.49116 0.94485 1.00000
  Er1 Er 0.50000 0.17585 0.82474 1.00000
  Er2 Er 0.50000 0.67585 0.17526 1.00000
  Hg1 Hg 0.00000 0.26901 0.65156 1.00000
  Hg2 Hg 0.50000 0.24835 0.14632 1.00000
  Hg3 Hg 0.00000 0.76901 0.34844 1.00000
  Hg4 Hg 0.50000 0.74835 0.85368 1.00000
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