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Tb7NdHg4

Alexandria ALEX

Alex-ID: agm003669740 · Space group: C2/m (#12)

Basic Information

Formula
Tb7NdHg4
Alex-ID
agm003669740
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.35
ų
Cell a
5.7284
Å
Cell b
9.0001
Å
Cell c
7.8932
Å
α angle
70.51
°
β angle
68.72
°
γ angle
71.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7NdHg4
Tb
7.00 · 58.3%
Nd
1.00 · 8.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2393
eV/atom
Formation energy
-0.0932
eV/atom
Corrected total energy
-39.7609
eV
Raw total energy
-39.7609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
13.3394
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Nd2Hg Tb2Hg

Computed at

2022-04-20 12:03:08.635625

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: agm003669740).

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 agm003669740
data_agm003669740
_cell_length_a     5.72839
_cell_length_b     9.00013
_cell_length_c     7.89318
_cell_angle_alpha  70.50549
_cell_angle_beta   68.72347
_cell_angle_gamma  71.44353
_cell_volume       348.34784
_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 0.79255 0.88405 0.53085 1.00000
  Tb2 Tb 0.20745 0.11595 0.46915 1.00000
  Tb3 Tb 0.06587 0.59462 0.27364 1.00000
  Tb4 Tb 0.93413 0.40538 0.72636 1.00000
  Tb5 Tb 0.26997 0.68170 0.77836 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.73003 0.31830 0.22164 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.54588 0.27424 0.63401 1.00000
  Hg2 Hg 0.45412 0.72576 0.36599 1.00000
  Hg3 Hg 0.68949 0.66100 0.96002 1.00000
  Hg4 Hg 0.31051 0.33900 0.03998 1.00000
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