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Na2CdCuF6

Alexandria ALEX

Alex-ID: agm004956601 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Na2CdCuF6
Alex-ID
agm004956601
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
272.15
ų
Cell a
5.5580
Å
Cell b
5.7042
Å
Cell c
8.6050
Å
α angle
90.00
°
β angle
94.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CdCuF6
Na
4.00 · 20.0%
Cd
2.00 · 10.0%
Cu
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-2.4787
eV/atom
Corrected total energy
-82.0629
eV
Raw total energy
-82.0629
eV

Electronic Structure

Indirect band gap
0.6912
eV
Direct band gap
0.7910
eV
DOS at Fermi level
-0.3619
Total magnetisation
2.0032
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Na2CuF4 CdF2

Computed at

2022-07-23 03:40:11.821235

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: agm004956601).

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 agm004956601
data_agm004956601
_cell_length_a     5.55798
_cell_length_b     5.70420
_cell_length_c     8.60504
_cell_angle_alpha  90.00000
_cell_angle_beta   94.00219
_cell_angle_gamma  90.00000
_cell_volume       272.14749
_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 0.02370 0.94088 0.23768 1.00000
  Na2 Na 0.52370 0.55912 0.73768 1.00000
  Na3 Na 0.97630 0.05912 0.76232 1.00000
  Na4 Na 0.47630 0.44088 0.26232 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  F1 F 0.27629 0.68501 0.07920 1.00000
  F2 F 0.77629 0.81499 0.57920 1.00000
  F3 F 0.72371 0.31499 0.92080 1.00000
  F4 F 0.22371 0.18501 0.42080 1.00000
  F5 F 0.32828 0.71726 0.43606 1.00000
  F6 F 0.82828 0.78274 0.93606 1.00000
  F7 F 0.67172 0.28274 0.56394 1.00000
  F8 F 0.17172 0.21726 0.06394 1.00000
  F9 F 0.86408 0.56820 0.26025 1.00000
  F10 F 0.36408 0.93180 0.76025 1.00000
  F11 F 0.13592 0.43180 0.73975 1.00000
  F12 F 0.63592 0.06820 0.23975 1.00000
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