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Nd6TlFe2

Alexandria ALEX

Alex-ID: agm005704897 · Space group: Immm (#71)

Basic Information

Formula
Nd6TlFe2
Alex-ID
agm005704897
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
504.49
ų
Cell a
8.6921
Å
Cell b
8.6921
Å
Cell c
8.6921
Å
α angle
107.24
°
β angle
112.34
°
γ angle
108.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6TlFe2
Nd
12.00 · 66.7%
Tl
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.0286
eV/atom
Corrected total energy
-96.3666
eV
Raw total energy
-96.3666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
18.2120
Total magnetisation
1.6158
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Nd5Tl3 Nd Fe

Computed at

2023-07-07 01:37:09.316255

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: agm005704897).

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 agm005704897
data_agm005704897
_cell_length_a     8.69214
_cell_length_b     8.69214
_cell_length_c     8.69214
_cell_angle_alpha  107.24244
_cell_angle_beta   112.33823
_cell_angle_gamma  108.87538
_cell_volume       504.49102
_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 0.53253 0.81580 0.71673 1.00000
  Nd2 Nd 0.46747 0.18420 0.28327 1.00000
  Nd3 Nd 0.09907 0.81580 0.28327 1.00000
  Nd4 Nd 0.90093 0.18420 0.71673 1.00000
  Nd5 Nd 0.79194 0.02623 0.23429 1.00000
  Nd6 Nd 0.20806 0.97377 0.76571 1.00000
  Nd7 Nd 0.20806 0.44235 0.23429 1.00000
  Nd8 Nd 0.79194 0.55765 0.76571 1.00000
  Nd9 Nd 0.68779 0.32818 0.01597 1.00000
  Nd10 Nd 0.31221 0.67182 0.98403 1.00000
  Nd11 Nd 0.31221 0.32818 0.64039 1.00000
  Nd12 Nd 0.68779 0.67182 0.35961 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.10704 0.60704 1.00000
  Fe2 Fe 0.50000 0.89296 0.39296 1.00000
  Fe3 Fe 0.66635 0.66635 0.00000 1.00000
  Fe4 Fe 0.33365 0.33365 1.00000 1.00000
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