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Tb8Nd2In

Alexandria ALEX

Alex-ID: agm003517151 · Space group: C2/m (#12)

Basic Information

Formula
Tb8Nd2In
Alex-ID
agm003517151
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.86
ų
Cell a
4.9829
Å
Cell b
7.9383
Å
Cell c
9.4016
Å
α angle
104.75
°
β angle
105.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Nd2In
Tb
8.00 · 72.7%
Nd
2.00 · 18.2%
In
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.0564
eV/atom
Corrected total energy
-49.9934
eV
Raw total energy
-49.9934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Tb3In Tb5Nd Tb5Nd3

Computed at

2022-04-25 17:53:53.755418

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: agm003517151).

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 agm003517151
data_agm003517151
_cell_length_a     4.98295
_cell_length_b     7.93829
_cell_length_c     9.40160
_cell_angle_alpha  104.75475
_cell_angle_beta   105.36726
_cell_angle_gamma  90.00000
_cell_volume       345.86003
_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 0.41121 0.55718 0.82243 1.00000
  Tb2 Tb 0.67958 0.90901 0.35917 1.00000
  Tb3 Tb 0.86615 0.82533 0.73229 1.00000
  Tb4 Tb 0.95602 0.27470 0.91204 1.00000
  Tb5 Tb 0.13385 0.17467 0.26771 1.00000
  Tb6 Tb 0.32042 0.09099 0.64083 1.00000
  Tb7 Tb 0.58879 0.44282 0.17757 1.00000
  Tb8 Tb 0.04398 0.72530 0.08796 1.00000
  Nd1 Nd 0.77757 0.36430 0.55514 1.00000
  Nd2 Nd 0.22243 0.63570 0.44486 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
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