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NdTlPd6

Alexandria ALEX

Alex-ID: agm003776232 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
NdTlPd6
Alex-ID
agm003776232
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
147.10
ų
Cell a
5.2789
Å
Cell b
5.2789
Å
Cell c
5.2789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTlPd6
Nd
1.00 · 12.5%
Tl
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2012
eV/atom
Formation energy
-0.2903
eV/atom
Corrected total energy
-40.6179
eV
Raw total energy
-40.6179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
3.9959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

TlPd3 NdPd5 Nd8TlPd24

Computed at

2022-04-20 05:35:56.189443

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: agm003776232).

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 agm003776232
data_agm003776232
_cell_length_a     5.27889
_cell_length_b     5.27889
_cell_length_c     5.27889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.10482
_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 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.75342 0.00000 1.00000
  Pd2 Pd 0.75342 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.24658 1.00000
  Pd4 Pd 0.24658 0.00000 0.50000 1.00000
  Pd5 Pd 0.50000 0.24658 0.00000 1.00000
  Pd6 Pd 0.00000 0.50000 0.75342 1.00000
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