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Nd7ThIn4

Alexandria ALEX

Alex-ID: agm003669079 · Space group: C2/m (#12)

Basic Information

Formula
Nd7ThIn4
Alex-ID
agm003669079
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.37
ų
Cell a
5.9558
Å
Cell b
9.4692
Å
Cell c
7.9322
Å
α angle
74.11
°
β angle
67.95
°
γ angle
71.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7ThIn4
Nd
7.00 · 58.3%
Th
1.00 · 8.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2374
eV/atom
Formation energy
-0.0936
eV/atom
Corrected total energy
-53.0312
eV
Raw total energy
-53.0312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3915
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_99_spg12

Decomposition

Nd2In Th NdIn

Computed at

2022-04-20 08:38:28.575521

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: agm003669079).

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 agm003669079
data_agm003669079
_cell_length_a     5.95583
_cell_length_b     9.46919
_cell_length_c     7.93219
_cell_angle_alpha  74.10731
_cell_angle_beta   67.94963
_cell_angle_gamma  71.67030
_cell_volume       387.37419
_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
  Nd1 Nd 0.79705 0.88495 0.52094 1.00000
  Nd2 Nd 0.20295 0.11505 0.47906 1.00000
  Nd3 Nd 0.06228 0.61001 0.26543 1.00000
  Nd4 Nd 0.93772 0.38999 0.73457 1.00000
  Nd5 Nd 0.27389 0.66817 0.78405 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.72611 0.33183 0.21595 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  In1 In 0.55249 0.25701 0.63801 1.00000
  In2 In 0.44751 0.74299 0.36199 1.00000
  In3 In 0.68408 0.66404 0.96780 1.00000
  In4 In 0.31592 0.33596 0.03220 1.00000
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