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Nd9Gd2Tl

Alexandria ALEX

Alex-ID: agm101159142 · Space group: P6/mmm (#191)

Basic Information

Formula
Nd9Gd2Tl
Alex-ID
agm101159142
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
402.90
ų
Cell a
11.4657
Å
Cell b
11.4657
Å
Cell c
3.5387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd9Gd2Tl
Nd
9.00 · 75.0%
Gd
2.00 · 16.7%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-73.2781
eV
Raw total energy
-73.2780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.7993
Total magnetisation
14.4154
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

Gd2Tl Nd

Computed at

2025-05-20 09:52:23

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: agm101159142).

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 agm101159142
data_agm101159142
_cell_length_a     11.46567
_cell_length_b     11.46567
_cell_length_c     3.53869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99377
_cell_volume       402.90223
_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 0.17009 0.82991 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.17039 0.34071 0.00000 1.00000
  Nd5 Nd 0.82991 0.17009 0.00000 1.00000
  Nd6 Nd 0.34071 0.17039 0.00000 1.00000
  Nd7 Nd 0.82961 0.65929 0.00000 1.00000
  Nd8 Nd 0.50000 0.00000 0.50000 1.00000
  Nd9 Nd 0.65929 0.82961 0.00000 1.00000
  Gd1 Gd 0.33326 0.66674 0.50000 1.00000
  Gd2 Gd 0.66674 0.33326 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
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