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Na2Pd(CO3)2

Alexandria ALEX

Alex-ID: agm034150578 · Space group: P-1 (#2)

Basic Information

Formula
Na2Pd(CO3)2
Alex-ID
agm034150578
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
158.16
ų
Cell a
4.4218
Å
Cell b
5.8999
Å
Cell c
6.6087
Å
α angle
85.08
°
β angle
98.31
°
γ angle
111.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pd(CO3)2
Na
2.00 · 18.2%
Pd
1.00 · 9.1%
C
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.7552
eV/atom
Corrected total energy
-75.3350
eV
Raw total energy
-71.1212
eV

Electronic Structure

Indirect band gap
1.5360
eV
Direct band gap
1.5554
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_6_spg147

Decomposition

PdO Na2CO3 CO2

Computed at

2025-02-04 10:01:16

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: agm034150578).

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 agm034150578
data_agm034150578
_cell_length_a     4.42179
_cell_length_b     5.89995
_cell_length_c     6.60872
_cell_angle_alpha  85.07789
_cell_angle_beta   98.31212
_cell_angle_gamma  111.92583
_cell_volume       158.16450
_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 0.71272 0.39380 0.68994 1.00000
  Na2 Na 0.28728 0.60620 0.31006 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  C1 C 0.34946 0.78034 0.76956 1.00000
  C2 C 0.65054 0.21966 0.23044 1.00000
  O1 O 0.92291 0.24946 0.15540 1.00000
  O2 O 0.40192 0.01019 0.20833 1.00000
  O3 O 0.65099 0.39619 0.32888 1.00000
  O4 O 0.07709 0.75054 0.84460 1.00000
  O5 O 0.34901 0.60381 0.67112 1.00000
  O6 O 0.59808 0.98981 0.79167 1.00000
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