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NaHClF

Alexandria ALEX

Alex-ID: agm075087652 · Space group: Cm (#8)

Basic Information

Formula
NaHClF
Alex-ID
agm075087652
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
214.26
ų
Cell a
3.9699
Å
Cell b
5.8039
Å
Cell c
10.2860
Å
α angle
97.41
°
β angle
101.08
°
γ angle
109.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHClF
Na
3.00 · 25.0%
H
3.00 · 25.0%
Cl
3.00 · 25.0%
F
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-2.0009
eV/atom
Corrected total energy
-45.7098
eV
Raw total energy
-45.7098
eV

Electronic Structure

Indirect band gap
4.9798
eV
Direct band gap
5.0211
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1847_spg8

Decomposition

HCl NaCl NaHF2

Computed at

2025-02-05 10:07:15

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: agm075087652).

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 agm075087652
data_agm075087652
_cell_length_a     3.96987
_cell_length_b     5.80386
_cell_length_c     10.28602
_cell_angle_alpha  97.41080
_cell_angle_beta   101.07804
_cell_angle_gamma  109.59894
_cell_volume       214.25525
_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 0.48834 0.80777 0.83369 1.00000
  Na2 Na 0.15191 0.80764 0.16357 1.00000
  Na3 Na 0.83648 0.84300 0.49872 1.00000
  H1 H 0.05640 0.43390 0.34598 1.00000
  H2 H 0.72365 0.43230 0.67601 1.00000
  H3 H 0.25191 0.18907 0.98380 1.00000
  Cl1 Cl 0.86695 0.11131 0.29551 1.00000
  Cl2 Cl 0.54619 0.11195 0.65372 1.00000
  Cl3 Cl 0.43673 0.51406 0.02195 1.00000
  F1 F 0.16832 0.62728 0.37494 1.00000
  F2 F 0.82971 0.62577 0.69048 1.00000
  F3 F 0.14340 0.99593 0.96164 1.00000
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