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Nd6Tl5Bi

Alexandria ALEX

Alex-ID: agm006111793 · Space group: Immm (#71)

Basic Information

Formula
Nd6Tl5Bi
Alex-ID
agm006111793
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
358.67
ų
Cell a
5.2340
Å
Cell b
9.3213
Å
Cell c
9.3213
Å
α angle
113.40
°
β angle
106.31
°
γ angle
106.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Tl5Bi
Tl
5.00 · 41.7%
Nd
6.00 · 50.0%
Bi
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.4416
eV/atom
Corrected total energy
-49.6462
eV
Raw total energy
-49.6462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.3233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

NdTl NdBi

Computed at

2023-09-17 22:30:57.176260

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: agm006111793).

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 agm006111793
data_agm006111793
_cell_length_a     5.23402
_cell_length_b     9.32135
_cell_length_c     9.32133
_cell_angle_alpha  113.39708
_cell_angle_beta   106.30740
_cell_angle_gamma  106.30739
_cell_volume       358.66569
_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 0.50001 0.17423 0.82579 1.00000
  Tl2 Tl 0.00001 0.33386 0.66615 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.99999 0.66614 0.33385 1.00000
  Tl5 Tl 0.49999 0.82577 0.17421 1.00000
  Nd1 Nd 0.24902 0.08316 0.41500 1.00000
  Nd2 Nd 0.75098 0.58500 0.91684 1.00000
  Nd3 Nd 0.75055 0.25057 0.25058 1.00000
  Nd4 Nd 0.24945 0.74943 0.74942 1.00000
  Nd5 Nd 0.24902 0.41500 0.08316 1.00000
  Nd6 Nd 0.75098 0.91684 0.58500 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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