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NaHo2F7

Alexandria ALEX

Alex-ID: agm005506325 · Space group: P1 (#1)

Basic Information

Formula
NaHo2F7
Alex-ID
agm005506325
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
153.73
ų
Cell a
4.2093
Å
Cell b
4.2555
Å
Cell c
8.9330
Å
α angle
100.01
°
β angle
91.00
°
γ angle
102.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHo2F7
Na
1.00 · 10.0%
Ho
2.00 · 20.0%
F
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-4.1284
eV/atom
Corrected total energy
-61.7044
eV
Raw total energy
-61.7044
eV

Electronic Structure

Indirect band gap
6.5668
eV
Direct band gap
6.7385
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1538
μB

Additional Information

Prototype ID

AB2C7_269_spg1

Decomposition

NaHoF4 HoF3

Computed at

2023-03-20 23:27:56.408345

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: agm005506325).

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 agm005506325
data_agm005506325
_cell_length_a     4.20932
_cell_length_b     4.25546
_cell_length_c     8.93300
_cell_angle_alpha  100.01269
_cell_angle_beta   90.99982
_cell_angle_gamma  102.27389
_cell_volume       153.72814
_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 0.07814 0.18728 0.00838 1.00000
  Ho1 Ho 0.32847 0.74684 0.67710 1.00000
  Ho2 Ho 0.59472 0.20271 0.33734 1.00000
  F1 F 0.25993 0.65682 0.90077 1.00000
  F2 F 0.40935 0.23408 0.61050 1.00000
  F3 F 0.95404 0.48143 0.51093 1.00000
  F4 F 0.86249 0.92280 0.75074 1.00000
  F5 F 0.06185 0.05872 0.26644 1.00000
  F6 F 0.50360 0.71767 0.40711 1.00000
  F7 F 0.61407 0.29699 0.11402 1.00000
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