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Nd3Sm3Tl2Pd

Alexandria ALEX

Alex-ID: agm034659564 · Space group: P-62m (#189)

Basic Information

Formula
Nd3Sm3Tl2Pd
Alex-ID
agm034659564
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
269.97
ų
Cell a
8.9651
Å
Cell b
8.9651
Å
Cell c
3.8787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm3Tl2Pd
Nd
3.00 · 33.3%
Sm
3.00 · 33.3%
Tl
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.3480
eV/atom
Corrected total energy
-41.5450
eV
Raw total energy
-41.5450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.5216
Total magnetisation
0.0067
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Sm5Tl3 Nd5Tl3 Sm3Pd SmPd

Computed at

2025-03-02 00:46:21

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: agm034659564).

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 agm034659564
data_agm034659564
_cell_length_a     8.96510
_cell_length_b     8.96510
_cell_length_c     3.87865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       269.97423
_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 0.00000 0.75082 0.00000 1.00000
  Nd2 Nd 0.24918 0.24918 0.00000 1.00000
  Nd3 Nd 0.75082 0.00000 0.00000 1.00000
  Sm1 Sm 0.39927 0.00000 0.50000 1.00000
  Sm2 Sm 0.60073 0.60073 0.50000 1.00000
  Sm3 Sm 0.00000 0.39927 0.50000 1.00000
  Tl1 Tl 0.66667 0.33333 0.00000 1.00000
  Tl2 Tl 0.33333 0.66667 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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