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NaTb2PdO5

Alexandria ALEX

Alex-ID: agm005145656 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
NaTb2PdO5
Alex-ID
agm005145656
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
255.66
ų
Cell a
6.5428
Å
Cell b
6.5428
Å
Cell c
7.5545
Å
α angle
115.66
°
β angle
115.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTb2PdO5
Na
2.00 · 11.1%
Tb
4.00 · 22.2%
Pd
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2905
eV/atom
Formation energy
-2.4948
eV/atom
Corrected total energy
-126.0407
eV
Raw total energy
-119.0178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
9.6323
Total magnetisation
2.0630
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

NaPd3O4 Na2PdO3 Tb2O3

Computed at

2023-01-17 14:13:45.814415

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: agm005145656).

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 agm005145656
data_agm005145656
_cell_length_a     6.54281
_cell_length_b     6.54281
_cell_length_c     7.55451
_cell_angle_alpha  115.66062
_cell_angle_beta   115.66062
_cell_angle_gamma  90.00000
_cell_volume       255.65771
_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 0.25000 0.25000 0.50000 1.00000
  Na2 Na 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.17371 0.32629 0.00000 1.00000
  Tb2 Tb 0.67371 0.17371 0.00000 1.00000
  Tb3 Tb 0.32629 0.82629 1.00000 1.00000
  Tb4 Tb 0.82629 0.67371 0.00000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  O1 O 0.98236 0.48236 0.23406 1.00000
  O2 O 0.74830 0.24830 0.76594 1.00000
  O3 O 0.01764 0.51764 0.76594 1.00000
  O4 O 0.24830 0.01764 0.76594 1.00000
  O5 O 0.51764 0.74830 0.76594 1.00000
  O6 O 0.75170 0.98236 0.23406 1.00000
  O7 O 0.48236 0.25170 0.23406 1.00000
  O8 O 0.25170 0.75170 0.23406 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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