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NaCa4Pd

Alexandria ALEX

Alex-ID: agm005809019 · Space group: C2/c (#15)

Basic Information

Formula
NaCa4Pd
Alex-ID
agm005809019
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
416.99
ų
Cell a
6.6615
Å
Cell b
8.3352
Å
Cell c
8.3352
Å
α angle
109.07
°
β angle
100.10
°
γ angle
100.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa4Pd
Na
2.00 · 16.7%
Ca
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.2319
eV/atom
Corrected total energy
-31.8226
eV
Raw total energy
-31.8226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
8.2131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ca3Pd Na Ca

Computed at

2023-07-30 17:21:40.692363

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: agm005809019).

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 agm005809019
data_agm005809019
_cell_length_a     6.66149
_cell_length_b     8.33524
_cell_length_c     8.33524
_cell_angle_alpha  109.06667
_cell_angle_beta   100.09549
_cell_angle_gamma  100.09548
_cell_volume       416.98633
_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 0.75000 0.61834 0.38166 1.00000
  Na2 Na 0.25000 0.38166 0.61834 1.00000
  Ca1 Ca 0.88279 0.64857 0.82187 1.00000
  Ca2 Ca 0.05107 0.93734 0.26867 1.00000
  Ca3 Ca 0.61721 0.17813 0.35143 1.00000
  Ca4 Ca 0.44893 0.73133 0.06266 1.00000
  Ca5 Ca 0.55107 0.26867 0.93734 1.00000
  Ca6 Ca 0.38279 0.82187 0.64857 1.00000
  Ca7 Ca 0.94893 0.06266 0.73133 1.00000
  Ca8 Ca 0.11721 0.35143 0.17813 1.00000
  Pd1 Pd 0.25000 0.00059 0.99941 1.00000
  Pd2 Pd 0.75000 0.99941 0.00059 1.00000
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