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Nd2TlPdO5

Alexandria ALEX

Alex-ID: agm005145754 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nd2TlPdO5
Alex-ID
agm005145754
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
279.45
ų
Cell a
5.8694
Å
Cell b
6.9001
Å
Cell c
6.9001
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TlPdO5
Nd
4.00 · 22.2%
Tl
2.00 · 11.1%
Pd
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-2.4049
eV/atom
Corrected total energy
-127.0781
eV
Raw total energy
-120.0552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
12.6632
Total magnetisation
1.8825
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

Tl4O3 Tl2O3 TlPd3O4 Nd2O3

Computed at

2023-01-17 14:55:20.537312

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: agm005145754).

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 agm005145754
data_agm005145754
_cell_length_a     5.86936
_cell_length_b     6.90008
_cell_length_c     6.90008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.44693
_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 0.67437 0.17437 1.00000
  Nd2 Nd 0.50000 0.17437 0.32563 1.00000
  Nd3 Nd 0.50000 0.82563 0.67437 1.00000
  Nd4 Nd 0.50000 0.32563 0.82563 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.25926 0.13353 0.63353 1.00000
  O4 O 0.25926 0.86647 0.36647 1.00000
  O5 O 0.25926 0.36647 0.13353 1.00000
  O6 O 0.25926 0.63353 0.86647 1.00000
  O7 O 0.74074 0.13353 0.63353 1.00000
  O8 O 0.74074 0.63353 0.86647 1.00000
  O9 O 0.74074 0.86647 0.36647 1.00000
  O10 O 0.74074 0.36647 0.13353 1.00000
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