Navigation

HEAS Data Platform · Materials Science Database

NaCaCu2F8

Alexandria ALEX

Alex-ID: agm067867894 · Space group: P-1 (#2)

Basic Information

Formula
NaCaCu2F8
Alex-ID
agm067867894
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
161.74
ų
Cell a
4.0337
Å
Cell b
5.2855
Å
Cell c
7.8654
Å
α angle
79.37
°
β angle
86.34
°
γ angle
79.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaCu2F8
Na
1.00 · 8.3%
Ca
1.00 · 8.3%
Cu
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-2.5891
eV/atom
Corrected total energy
-54.0749
eV
Raw total energy
-54.0749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
5.6755
Total magnetisation
1.0012
μB

Additional Information

Prototype ID

ABC2D8_1156_spg12

Decomposition

CaCuF4 NaCuF4

Computed at

2025-03-04 19:20:00

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: agm067867894).

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 agm067867894
data_agm067867894
_cell_length_a     4.03366
_cell_length_b     5.28549
_cell_length_c     7.86542
_cell_angle_alpha  79.36665
_cell_angle_beta   86.33826
_cell_angle_gamma  79.04850
_cell_volume       161.73631
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.49975 0.49914 0.74790 1.00000
  Cu2 Cu 0.50025 0.50086 0.25210 1.00000
  F1 F 0.10524 0.73437 0.27813 1.00000
  F2 F 0.57196 0.74146 0.05232 1.00000
  F3 F 0.88575 0.26903 0.20707 1.00000
  F4 F 0.89476 0.26563 0.72187 1.00000
  F5 F 0.42804 0.25854 0.94768 1.00000
  F6 F 0.11425 0.73097 0.79293 1.00000
  F7 F 0.57537 0.72996 0.55433 1.00000
  F8 F 0.42463 0.27004 0.44567 1.00000
Get direct link