Na4Hf2ScFeSi4(O8F)2

Alexandria ALEX

Alex-ID: agm010268445 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

Na4Hf2ScFeSi4(O8F)2

Alex-ID

agm010268445

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

737.26

Å³

Cell a

5.5912

Cell b

7.2130

Cell c

18.7109

α angle

90.00

β angle

102.30

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4Hf2ScFeSi4(O8F)2

8.00 · 13.3%

4.00 · 6.7%

2.00 · 3.3%

8.00 · 13.3%

32.00 · 53.3%

4.00 · 6.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.2358

eV/atom

Corrected total energy

-481.8318

Raw total energy

-453.8925

Electronic Structure

Indirect band gap

2.8883

Direct band gap

2.9016

DOS at Fermi level

0.0000

Total magnetisation

10.0849

μB

Additional Information

Prototype ID

ABC2D2E4F4G16_0_spg13

Decomposition

Na4Hf2ScFeSi4(O8F)2

Computed at

2024-12-22 18:54:28

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: agm010268445).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010268445
data_agm010268445
_cell_length_a     5.59119
_cell_length_b     7.21296
_cell_length_c     18.71095
_cell_angle_alpha  90.00000
_cell_angle_beta   102.30270
_cell_angle_gamma  90.00000
_cell_volume       737.26494
_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 0.34145 0.75000 1.00000
  Na2 Na 0.00000 0.65855 0.25000 1.00000
  Na3 Na 0.69853 0.10852 0.56881 1.00000
  Na4 Na 0.30147 0.89148 0.43119 1.00000
  Na5 Na 0.30147 0.10852 0.93119 1.00000
  Na6 Na 0.69853 0.89148 0.06881 1.00000
  Na7 Na 0.50000 0.10817 0.75000 1.00000
  Na8 Na 0.50000 0.89183 0.25000 1.00000
  Hf1 Hf 0.69798 0.61729 0.57476 1.00000
  Hf2 Hf 0.30202 0.38271 0.42524 1.00000
  Hf3 Hf 0.30202 0.61729 0.92524 1.00000
  Hf4 Hf 0.69798 0.38271 0.07476 1.00000
  Sc1 Sc 0.50000 0.60820 0.75000 1.00000
  Sc2 Sc 0.50000 0.39180 0.25000 1.00000
  Fe1 Fe 0.00000 0.82832 0.75000 1.00000
  Fe2 Fe 0.00000 0.17168 0.25000 1.00000
  Si1 Si 0.78401 0.33700 0.89727 1.00000
  Si2 Si 0.21599 0.66300 0.10273 1.00000
  Si3 Si 0.21599 0.33700 0.60273 1.00000
  Si4 Si 0.78401 0.66300 0.39727 1.00000
  Si5 Si 0.78881 0.11625 0.39736 1.00000
  Si6 Si 0.21119 0.88375 0.60264 1.00000
  Si7 Si 0.21119 0.11625 0.10264 1.00000
  Si8 Si 0.78881 0.88375 0.89736 1.00000
  O1 O 0.60244 0.41056 0.95090 1.00000
  O2 O 0.39756 0.58944 0.04910 1.00000
  O3 O 0.39756 0.41056 0.54910 1.00000
  O4 O 0.60244 0.58944 0.45090 1.00000
  O5 O 0.93669 0.81822 0.56206 1.00000
  O6 O 0.06331 0.18178 0.43794 1.00000
  O7 O 0.06331 0.81822 0.93794 1.00000
  O8 O 0.93669 0.18178 0.06206 1.00000
  O9 O 0.93083 0.39814 0.57781 1.00000
  O10 O 0.06917 0.60186 0.42219 1.00000
  O11 O 0.06917 0.39814 0.92219 1.00000
  O12 O 0.93083 0.60186 0.07781 1.00000
  O13 O 0.57747 0.18619 0.43872 1.00000
  O14 O 0.42253 0.81381 0.56128 1.00000
  O15 O 0.42253 0.18619 0.06128 1.00000
  O16 O 0.57747 0.81381 0.93872 1.00000
  O17 O 0.77028 0.64220 0.68559 1.00000
  O18 O 0.22972 0.35780 0.31441 1.00000
  O19 O 0.22972 0.64220 0.81441 1.00000
  O20 O 0.77028 0.35780 0.18559 1.00000
  O21 O 0.76988 0.10999 0.89783 1.00000
  O22 O 0.23012 0.89001 0.10217 1.00000
  O23 O 0.23012 0.10999 0.60217 1.00000
  O24 O 0.76988 0.89001 0.39783 1.00000
  O25 O 0.67594 0.39875 0.81330 1.00000
  O26 O 0.32406 0.60125 0.18670 1.00000
  O27 O 0.32406 0.39875 0.68670 1.00000
  O28 O 0.67594 0.60125 0.31330 1.00000
  O29 O 0.73713 0.17963 0.31065 1.00000
  O30 O 0.26287 0.82037 0.68935 1.00000
  O31 O 0.26287 0.17963 0.18935 1.00000
  O32 O 0.73713 0.82037 0.81065 1.00000
  F1 F 0.81838 0.04824 0.69361 1.00000
  F2 F 0.18162 0.95176 0.30639 1.00000
  F3 F 0.18162 0.04824 0.80639 1.00000
  F4 F 0.81838 0.95176 0.19361 1.00000

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