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Nd6Tl5In

Alexandria ALEX

Alex-ID: agm006111380 · Space group: Cmmm (#65)

Basic Information

Formula
Nd6Tl5In
Alex-ID
agm006111380
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
356.22
ų
Cell a
5.5303
Å
Cell b
7.7613
Å
Cell c
8.7476
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Tl5In
Tl
5.00 · 41.7%
Nd
6.00 · 50.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.4024
eV/atom
Corrected total energy
-48.0636
eV
Raw total energy
-48.0636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
9.1723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Nd4Tl3In NdTl

Computed at

2023-08-29 02:28:01.160970

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: agm006111380).

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 agm006111380
data_agm006111380
_cell_length_a     5.53029
_cell_length_b     7.76130
_cell_length_c     8.74761
_cell_angle_alpha  89.99993
_cell_angle_beta   71.57258
_cell_angle_gamma  89.99976
_cell_volume       356.21542
_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
  Tl1 Tl 0.66693 0.50000 0.66614 1.00000
  Tl2 Tl 0.33308 0.00000 0.33384 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.66692 1.00000 0.66616 1.00000
  Tl5 Tl 0.33307 0.50000 0.33386 1.00000
  Nd1 Nd 0.83388 0.75043 0.33226 1.00000
  Nd2 Nd 0.83386 0.24957 0.33226 1.00000
  Nd3 Nd 0.50002 0.24909 0.00000 1.00000
  Nd4 Nd 0.49998 0.75091 1.00000 1.00000
  Nd5 Nd 0.16614 0.75043 0.66774 1.00000
  Nd6 Nd 0.16612 0.24957 0.66774 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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