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Tb5(HgTe)2

Alexandria ALEX

Alex-ID: agm005564458 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Tb5(HgTe)2
Alex-ID
agm005564458
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
510.71
ų
Cell a
8.0571
Å
Cell b
8.1390
Å
Cell c
8.7871
Å
α angle
117.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(HgTe)2
Tb
10.00 · 55.6%
Hg
4.00 · 22.2%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.8065
eV/atom
Corrected total energy
-74.8501
eV
Raw total energy
-74.8500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3489
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Tb6HgTe5 Tb2Hg TbHg

Computed at

2023-06-03 11:14:08.035497

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: agm005564458).

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 agm005564458
data_agm005564458
_cell_length_a     8.05712
_cell_length_b     8.13904
_cell_length_c     8.78710
_cell_angle_alpha  117.58889
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       510.71222
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.83808 0.79840 0.26354 1.00000
  Tb4 Tb 0.16192 0.46515 0.26354 1.00000
  Tb5 Tb 0.33808 0.96515 0.26354 1.00000
  Tb6 Tb 0.66192 0.29840 0.26354 1.00000
  Tb7 Tb 0.16192 0.20160 0.73646 1.00000
  Tb8 Tb 0.83808 0.53485 0.73646 1.00000
  Tb9 Tb 0.66192 0.03485 0.73646 1.00000
  Tb10 Tb 0.33808 0.70160 0.73646 1.00000
  Hg1 Hg 0.63048 0.86557 1.00000 1.00000
  Hg2 Hg 0.36952 0.13443 0.00000 1.00000
  Hg3 Hg 0.13048 0.63443 0.00000 1.00000
  Hg4 Hg 0.86952 0.36557 1.00000 1.00000
  Te1 Te 0.00000 0.20280 0.40559 1.00000
  Te2 Te 0.50000 0.70280 0.40559 1.00000
  Te3 Te 0.00000 0.79720 0.59441 1.00000
  Te4 Te 0.50000 0.29720 0.59441 1.00000
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