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Nd6TlGe2

Alexandria ALEX

Alex-ID: agm005694443 · Space group: Immm (#71)

Basic Information

Formula
Nd6TlGe2
Alex-ID
agm005694443
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
540.78
ų
Cell a
8.8958
Å
Cell b
8.8958
Å
Cell c
8.8958
Å
α angle
106.69
°
β angle
109.83
°
γ angle
111.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6TlGe2
Nd
12.00 · 66.7%
Tl
2.00 · 11.1%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.4994
eV/atom
Corrected total energy
-89.4592
eV
Raw total energy
-89.4592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
16.8839
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Nd5TlGe2 Nd

Computed at

2023-07-07 06:36:57.736881

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: agm005694443).

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 agm005694443
data_agm005694443
_cell_length_a     8.89581
_cell_length_b     8.89581
_cell_length_c     8.89581
_cell_angle_alpha  106.69462
_cell_angle_beta   109.82830
_cell_angle_gamma  111.93329
_cell_volume       540.77761
_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 0.54352 0.72519 0.81833 1.00000
  Nd2 Nd 0.45648 0.27481 0.18167 1.00000
  Nd3 Nd 0.09314 0.27481 0.81833 1.00000
  Nd4 Nd 0.90686 0.72519 0.18167 1.00000
  Nd5 Nd 0.79658 0.75283 0.54940 1.00000
  Nd6 Nd 0.20342 0.24717 0.45060 1.00000
  Nd7 Nd 0.20342 0.75283 0.95625 1.00000
  Nd8 Nd 0.79658 0.24717 0.04375 1.00000
  Nd9 Nd 0.70515 0.38036 0.67520 1.00000
  Nd10 Nd 0.29485 0.61964 0.32480 1.00000
  Nd11 Nd 0.29485 0.97005 0.67520 1.00000
  Nd12 Nd 0.70515 0.02995 0.32480 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.38101 0.88101 1.00000
  Ge2 Ge 0.50000 0.61899 0.11899 1.00000
  Ge3 Ge 0.63943 0.00000 0.63943 1.00000
  Ge4 Ge 0.36057 1.00000 0.36057 1.00000
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