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Na2LiCdF5

Alexandria ALEX

Alex-ID: agm005152016 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2LiCdF5
Alex-ID
agm005152016
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
244.26
ų
Cell a
3.3297
Å
Cell b
6.9737
Å
Cell c
10.8325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LiCdF5
Na
4.00 · 22.2%
Li
2.00 · 11.1%
Cd
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-2.8193
eV/atom
Corrected total energy
-75.9031
eV
Raw total energy
-75.9031
eV

Electronic Structure

Indirect band gap
4.1794
eV
Direct band gap
4.2823
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

NaCdF3 NaF LiF

Computed at

2023-01-09 12:34:55.983358

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: agm005152016).

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 agm005152016
data_agm005152016
_cell_length_a     3.32974
_cell_length_b     6.97366
_cell_length_c     10.83247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.81201
_cell_volume       244.26224
_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 0.88311 0.76622 0.74548 1.00000
  Na2 Na 0.10783 0.21565 0.71599 1.00000
  Na3 Na 0.11689 0.23378 0.24548 1.00000
  Na4 Na 0.89217 0.78435 0.21599 1.00000
  Li1 Li 0.50937 0.01874 0.97052 1.00000
  Li2 Li 0.49063 0.98126 0.47052 1.00000
  Cd1 Cd 0.76457 0.52915 0.50302 1.00000
  Cd2 Cd 0.23543 0.47085 0.00302 1.00000
  F1 F 0.39038 0.78076 0.06093 1.00000
  F2 F 0.73562 0.47123 0.86304 1.00000
  F3 F 0.49328 0.98657 0.79725 1.00000
  F4 F 0.28023 0.56046 0.64886 1.00000
  F5 F 0.92932 0.85864 0.51888 1.00000
  F6 F 0.60962 0.21924 0.56093 1.00000
  F7 F 0.26438 0.52877 0.36304 1.00000
  F8 F 0.50672 0.01343 0.29725 1.00000
  F9 F 0.71977 0.43954 0.14886 1.00000
  F10 F 0.07068 0.14136 0.01888 1.00000
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