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NaBe2PdF8

Alexandria ALEX

Alex-ID: agm004885508 · Space group: C2/m (#12)

Basic Information

Formula
NaBe2PdF8
Alex-ID
agm004885508
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.81
ų
Cell a
4.7954
Å
Cell b
4.7954
Å
Cell c
7.1958
Å
α angle
88.37
°
β angle
88.37
°
γ angle
69.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBe2PdF8
Na
1.00 · 8.3%
Be
2.00 · 16.7%
Pd
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-2.7669
eV/atom
Corrected total energy
-58.5318
eV
Raw total energy
-58.5318
eV

Electronic Structure

Indirect band gap
0.3937
eV
Direct band gap
0.4001
eV
DOS at Fermi level
0.1852
Total magnetisation
1.0033
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

Na2PdF6 BeF2 PdF2

Computed at

2022-08-10 09:26:04.977608

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: agm004885508).

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 agm004885508
data_agm004885508
_cell_length_a     4.79544
_cell_length_b     4.79544
_cell_length_c     7.19577
_cell_angle_alpha  88.36646
_cell_angle_beta   88.36646
_cell_angle_gamma  69.40374
_cell_volume       154.80578
_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 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.63726 0.63726 0.23487 1.00000
  Be2 Be 0.36274 0.36274 0.76513 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  F1 F 0.71556 0.23749 0.78346 1.00000
  F2 F 0.75360 0.75360 0.04135 1.00000
  F3 F 0.72969 0.72969 0.40899 1.00000
  F4 F 0.27031 0.27031 0.59101 1.00000
  F5 F 0.24640 0.24640 0.95865 1.00000
  F6 F 0.23749 0.71556 0.78346 1.00000
  F7 F 0.76251 0.28444 0.21654 1.00000
  F8 F 0.28444 0.76251 0.21654 1.00000
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