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Nd2Tl5In

Alexandria ALEX

Alex-ID: agm015688733 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Tl5In
Alex-ID
agm015688733
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.98
ų
Cell a
6.8049
Å
Cell b
6.8049
Å
Cell c
6.8049
Å
α angle
119.95
°
β angle
119.95
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Tl5In
Nd
2.00 · 25.0%
Tl
5.00 · 62.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.3197
eV/atom
Corrected total energy
-26.7036
eV
Raw total energy
-26.7036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
4.3951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

NdTl3 NdIn3

Computed at

2025-01-22 16:48:06

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: agm015688733).

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 agm015688733
data_agm015688733
_cell_length_a     6.80494
_cell_length_b     6.80494
_cell_length_c     6.80494
_cell_angle_alpha  119.95265
_cell_angle_beta   119.95265
_cell_angle_gamma  90.08203
_cell_volume       222.98119
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
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