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NaAlCd2F8

Alexandria ALEX

Alex-ID: agm004909577 · Space group: Cmmm (#65)

Basic Information

Formula
NaAlCd2F8
Alex-ID
agm004909577
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.32
ų
Cell a
4.9607
Å
Cell b
4.9510
Å
Cell c
6.8532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAlCd2F8
Na
1.00 · 8.3%
Al
1.00 · 8.3%
Cd
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-3.0445
eV/atom
Corrected total energy
-54.8096
eV
Raw total energy
-54.8096
eV

Electronic Structure

Indirect band gap
4.1554
eV
Direct band gap
4.1620
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

NaAlCdF6 CdF2

Computed at

2023-01-08 19:22:37.234188

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: agm004909577).

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 agm004909577
data_agm004909577
_cell_length_a     4.96069
_cell_length_b     4.95102
_cell_length_c     6.85320
_cell_angle_alpha  90.00265
_cell_angle_beta   89.99884
_cell_angle_gamma  89.75635
_cell_volume       168.31654
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.49998 0.75493 1.00000
  Cd2 Cd 0.50000 0.50002 0.24507 1.00000
  F1 F 0.17782 0.81965 0.19333 1.00000
  F2 F 0.72938 0.73202 0.00000 1.00000
  F3 F 0.82218 0.18038 0.19333 1.00000
  F4 F 0.82218 0.18035 0.80667 1.00000
  F5 F 0.27062 0.26798 1.00000 1.00000
  F6 F 0.17782 0.81962 0.80667 1.00000
  F7 F 0.69109 0.69391 0.50001 1.00000
  F8 F 0.30891 0.30609 0.49999 1.00000
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