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Tb2Nd2SmHg2

Alexandria ALEX

Alex-ID: agm025477705 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd2SmHg2
Alex-ID
agm025477705
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.71
ų
Cell a
6.7505
Å
Cell b
6.7505
Å
Cell c
8.7604
Å
α angle
81.32
°
β angle
98.68
°
γ angle
147.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2SmHg2
Tb
2.00 · 28.6%
Nd
2.00 · 28.6%
Sm
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.2531
eV/atom
Corrected total energy
-26.0264
eV
Raw total energy
-26.0264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Nd2Hg Sm2Hg Tb2Hg Nd

Computed at

2025-05-06 21:33:58

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: agm025477705).

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 agm025477705
data_agm025477705
_cell_length_a     6.75053
_cell_length_b     6.75053
_cell_length_c     8.76040
_cell_angle_alpha  81.32167
_cell_angle_beta   98.67833
_cell_angle_gamma  147.69356
_cell_volume       210.70672
_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 0.87198 0.12802 0.55215 1.00000
  Tb2 Tb 0.12802 0.87198 0.44785 1.00000
  Nd1 Nd 0.25677 0.74323 0.82990 1.00000
  Nd2 Nd 0.74323 0.25677 0.17010 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.45179 0.54821 0.27349 1.00000
  Hg2 Hg 0.54821 0.45179 0.72651 1.00000
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