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Tb3NdHg

Alexandria ALEX

Alex-ID: agm005776465 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3NdHg
Alex-ID
agm005776465
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
304.45
ų
Cell a
3.6725
Å
Cell b
5.5611
Å
Cell c
15.0199
Å
α angle
90.00
°
β angle
97.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3NdHg
Tb
6.00 · 60.0%
Nd
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.1582
eV/atom
Corrected total energy
-39.6426
eV
Raw total energy
-39.6426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
13.6020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6235_spg63

Decomposition

Tb5Nd3 Tb2Hg Nd

Computed at

2023-07-04 21:54:23.465670

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: agm005776465).

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 agm005776465
data_agm005776465
_cell_length_a     3.67251
_cell_length_b     5.56106
_cell_length_c     15.01993
_cell_angle_alpha  89.99873
_cell_angle_beta   97.02224
_cell_angle_gamma  90.00000
_cell_volume       304.45175
_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 0.04821 0.24998 0.09643 1.00000
  Tb2 Tb 0.95179 0.75002 0.90357 1.00000
  Tb3 Tb 0.34201 0.74981 0.68401 1.00000
  Tb4 Tb 0.65799 0.25019 0.31599 1.00000
  Tb5 Tb 0.12603 0.75018 0.25207 1.00000
  Tb6 Tb 0.87397 0.24982 0.74793 1.00000
  Nd1 Nd 0.73318 0.75001 0.46637 1.00000
  Nd2 Nd 0.26682 0.24999 0.53363 1.00000
  Hg1 Hg 0.54079 0.74982 0.08158 1.00000
  Hg2 Hg 0.45921 0.25018 0.91842 1.00000
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