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Nd10(TlGa)3

Alexandria ALEX

Alex-ID: agm005670046 · Space group: P-62m (#189)

Basic Information

Formula
Nd10(TlGa)3
Alex-ID
agm005670046
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
494.42
ų
Cell a
6.9466
Å
Cell b
9.0656
Å
Cell c
9.0656
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd10(TlGa)3
Nd
10.00 · 62.5%
Tl
3.00 · 18.8%
Ga
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.3338
eV/atom
Corrected total energy
-69.2513
eV
Raw total energy
-69.2513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.2894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Nd5TlGa2 Nd5Tl3

Computed at

2023-06-19 14:37:49.361255

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: agm005670046).

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 agm005670046
data_agm005670046
_cell_length_a     6.94663
_cell_length_b     9.06557
_cell_length_c     9.06557
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.41874
_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 0.26110 0.66667 0.33333 1.00000
  Nd2 Nd 0.26110 0.33333 0.66667 1.00000
  Nd3 Nd 0.73890 0.33333 0.66667 1.00000
  Nd4 Nd 0.73890 0.66667 0.33333 1.00000
  Nd5 Nd 0.50000 0.00000 0.76127 1.00000
  Nd6 Nd 0.50000 0.76127 0.00000 1.00000
  Nd7 Nd 0.50000 0.23873 0.23873 1.00000
  Nd8 Nd 0.00000 1.00000 0.23639 1.00000
  Nd9 Nd 0.00000 0.23639 1.00000 1.00000
  Nd10 Nd 0.00000 0.76361 0.76361 1.00000
  Tl1 Tl 0.00000 1.00000 0.59370 1.00000
  Tl2 Tl 0.00000 0.59370 1.00000 1.00000
  Tl3 Tl 0.00000 0.40630 0.40630 1.00000
  Ga1 Ga 0.50000 0.00000 0.40280 1.00000
  Ga2 Ga 0.50000 0.40280 0.00000 1.00000
  Ga3 Ga 0.50000 0.59720 0.59720 1.00000
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