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Na5Zn2Pd2RhO10

Alexandria ALEX

Alex-ID: agm010771403 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na5Zn2Pd2RhO10
Alex-ID
agm010771403
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
226.59
ų
Cell a
5.4453
Å
Cell b
6.4247
Å
Cell c
7.1501
Å
α angle
104.72
°
β angle
97.32
°
γ angle
106.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Zn2Pd2RhO10
Na
5.00 · 25.0%
Zn
2.00 · 10.0%
Pd
2.00 · 10.0%
Rh
1.00 · 5.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.5110
eV/atom
Corrected total energy
-106.6906
eV
Raw total energy
-99.6677
eV

Electronic Structure

Indirect band gap
0.7933
eV
Direct band gap
0.8178
eV
DOS at Fermi level
-0.4336
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2D5E10_2_spg1

Decomposition

Na3ZnPdRhO6 ZnO Na2PdO3

Computed at

2024-12-05 13:26:17

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: agm010771403).

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 agm010771403
data_agm010771403
_cell_length_a     5.44531
_cell_length_b     6.42472
_cell_length_c     7.15007
_cell_angle_alpha  104.72183
_cell_angle_beta   97.32230
_cell_angle_gamma  106.46005
_cell_volume       226.58746
_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 0.20013 0.90108 0.40165 1.00000
  Na2 Na 0.00370 0.50020 0.00098 1.00000
  Na3 Na 0.80123 0.09961 0.60035 1.00000
  Na4 Na 0.59624 0.70068 0.19750 1.00000
  Na5 Na 0.39847 0.29846 0.79949 1.00000
  Zn1 Zn 0.20396 0.40854 0.40851 1.00000
  Zn2 Zn 0.39622 0.79146 0.79118 1.00000
  Pd1 Pd 0.59995 0.19979 0.20028 1.00000
  Pd2 Pd 0.80006 0.60011 0.60022 1.00000
  Rh1 Rh 0.99989 0.00011 0.99972 1.00000
  O1 O 0.51827 0.27933 0.48415 1.00000
  O2 O 0.30501 0.88713 0.08664 1.00000
  O3 O 0.09320 0.47333 0.68552 1.00000
  O4 O 0.89996 0.07560 0.27287 1.00000
  O5 O 0.71820 0.67624 0.87821 1.00000
  O6 O 0.88234 0.52460 0.31988 1.00000
  O7 O 0.69944 0.12513 0.92772 1.00000
  O8 O 0.50715 0.72705 0.51485 1.00000
  O9 O 0.29597 0.31334 0.11387 1.00000
  O10 O 0.08062 0.91818 0.71642 1.00000
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