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Na2Tb(PPd)2

Alexandria ALEX

Alex-ID: agm024896271 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na2Tb(PPd)2
Alex-ID
agm024896271
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.23
ų
Cell a
11.4713
Å
Cell b
11.4713
Å
Cell c
11.4713
Å
α angle
20.64
°
β angle
20.64
°
γ angle
20.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tb(PPd)2
Na
2.00 · 28.6%
Tb
1.00 · 14.3%
P
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.7566
eV/atom
Corrected total energy
-33.7720
eV
Raw total energy
-33.7720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_741_spg12

Decomposition

TbPPd Tb8PPd24 Na6P2Pd Na3(PPd)2

Computed at

2024-11-15 08:54:31.173386

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: agm024896271).

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 agm024896271
data_agm024896271
_cell_length_a     11.47131
_cell_length_b     11.47131
_cell_length_c     11.47131
_cell_angle_alpha  20.64278
_cell_angle_beta   20.64278
_cell_angle_gamma  20.64278
_cell_volume       164.23249
_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
  Na1 Na 0.11475 0.11475 0.11475 1.00000
  Na2 Na 0.88525 0.88525 0.88525 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  P1 P 0.72228 0.72228 0.72228 1.00000
  P2 P 0.27772 0.27772 0.27772 1.00000
  Pd1 Pd 0.60680 0.60680 0.60680 1.00000
  Pd2 Pd 0.39320 0.39320 0.39320 1.00000
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