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Tb2Nd7In2

Alexandria ALEX

Alex-ID: agm008535477 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb2Nd7In2
Alex-ID
agm008535477
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
705.70
ų
Cell a
8.4890
Å
Cell b
8.4890
Å
Cell c
15.3012
Å
α angle
70.15
°
β angle
70.15
°
γ angle
43.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd7In2
Tb
4.00 · 18.2%
Nd
14.00 · 63.6%
In
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.1304
eV/atom
Corrected total energy
-99.2904
eV
Raw total energy
-99.2904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.8724
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

A2B2C7_1717_spg2

Decomposition

TbNd5In2 Tb5Nd3 Nd

Computed at

2024-05-29 12:07:20.661668

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: agm008535477).

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 agm008535477
data_agm008535477
_cell_length_a     8.48896
_cell_length_b     8.48896
_cell_length_c     15.30117
_cell_angle_alpha  70.14839
_cell_angle_beta   70.14839
_cell_angle_gamma  43.43954
_cell_volume       705.69593
_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 0.07265 0.38490 0.19283 1.00000
  Tb2 Tb 0.38490 0.07265 0.69283 1.00000
  Tb3 Tb 0.61510 0.92735 0.30717 1.00000
  Tb4 Tb 0.92735 0.61510 0.80717 1.00000
  Nd1 Nd 0.77130 0.40501 0.43030 1.00000
  Nd2 Nd 0.10946 0.79749 0.15293 1.00000
  Nd3 Nd 0.16837 0.46141 0.39114 1.00000
  Nd4 Nd 0.68201 0.31799 0.25000 1.00000
  Nd5 Nd 0.40501 0.77130 0.93030 1.00000
  Nd6 Nd 0.79749 0.10946 0.65293 1.00000
  Nd7 Nd 0.46141 0.16837 0.89114 1.00000
  Nd8 Nd 0.53859 0.83163 0.10886 1.00000
  Nd9 Nd 0.20251 0.89054 0.34707 1.00000
  Nd10 Nd 0.59499 0.22870 0.06970 1.00000
  Nd11 Nd 0.31799 0.68201 0.75000 1.00000
  Nd12 Nd 0.83163 0.53859 0.60886 1.00000
  Nd13 Nd 0.89054 0.20251 0.84707 1.00000
  Nd14 Nd 0.22870 0.59499 0.56970 1.00000
  In1 In 0.70045 0.03248 0.47462 1.00000
  In2 In 0.96752 0.29955 0.02538 1.00000
  In3 In 0.03248 0.70045 0.97462 1.00000
  In4 In 0.29955 0.96752 0.52538 1.00000
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