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Nd4TmIn3

Alexandria ALEX

Alex-ID: agm003552140 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4TmIn3
Alex-ID
agm003552140
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
235.42
ų
Cell a
4.9573
Å
Cell b
4.9612
Å
Cell c
12.3755
Å
α angle
126.96
°
β angle
101.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4TmIn3
Nd
4.00 · 50.0%
Tm
1.00 · 12.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.3336
eV/atom
Corrected total energy
-34.5390
eV
Raw total energy
-34.5390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.2774
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Nd3TmIn2 NdIn

Computed at

2022-03-22 15:26:52.470084

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: agm003552140).

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 agm003552140
data_agm003552140
_cell_length_a     4.95729
_cell_length_b     4.96118
_cell_length_c     12.37548
_cell_angle_alpha  126.96477
_cell_angle_beta   101.55372
_cell_angle_gamma  90.00000
_cell_volume       235.42304
_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 0.63127 0.89384 0.26253 1.00000
  Nd2 Nd 0.36873 0.10616 0.73747 1.00000
  Nd3 Nd 0.86997 0.61005 0.73995 1.00000
  Nd4 Nd 0.13003 0.38995 0.26005 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.24877 0.24640 0.49753 1.00000
  In3 In 0.75123 0.75360 0.50247 1.00000
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