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Na3Fe2As4HO14

Alexandria ALEX

Alex-ID: agm006298765 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na3Fe2As4HO14
Alex-ID
agm006298765
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
342.00
ų
Cell a
5.4959
Å
Cell b
5.5241
Å
Cell c
13.1053
Å
α angle
99.89
°
β angle
85.87
°
γ angle
119.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Fe2As4HO14
Na
3.00 · 12.5%
Fe
2.00 · 8.3%
As
4.00 · 16.7%
H
1.00 · 4.2%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-1.8303
eV/atom
Corrected total energy
-156.0629
eV
Raw total energy
-140.7648
eV

Electronic Structure

Indirect band gap
2.1037
eV
Direct band gap
2.1729
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3D4E14_1_spg2

Decomposition

Na3Fe2(AsO4)3 As2O3 H2O

Computed at

2024-04-22 13:03:07.970264

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: agm006298765).

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 agm006298765
data_agm006298765
_cell_length_a     5.49589
_cell_length_b     5.52406
_cell_length_c     13.10534
_cell_angle_alpha  99.89019
_cell_angle_beta   85.86932
_cell_angle_gamma  119.23672
_cell_volume       341.99526
_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
  Na2 Na 0.16191 0.80761 0.96253 1.00000
  Na3 Na 0.83809 0.19239 0.03747 1.00000
  Fe1 Fe 0.15647 0.95086 0.22006 1.00000
  Fe2 Fe 0.84353 0.04914 0.77994 1.00000
  As1 As 0.27957 0.57846 0.36371 1.00000
  As2 As 0.72043 0.42154 0.63629 1.00000
  As3 As 0.51439 0.57490 0.14557 1.00000
  As4 As 0.48561 0.42510 0.85443 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  O1 O 0.14815 0.79294 0.35046 1.00000
  O2 O 0.85185 0.20706 0.64954 1.00000
  O3 O 0.24723 0.62722 0.11633 1.00000
  O4 O 0.75277 0.37278 0.88367 1.00000
  O5 O 0.83530 0.80249 0.10285 1.00000
  O6 O 0.16470 0.19751 0.89715 1.00000
  O7 O 0.58069 0.67608 0.28160 1.00000
  O8 O 0.41931 0.32392 0.71840 1.00000
  O9 O 0.42214 0.66148 0.48485 1.00000
  O10 O 0.57786 0.33852 0.51515 1.00000
  O11 O 0.56168 0.77117 0.88139 1.00000
  O12 O 0.43832 0.22883 0.11861 1.00000
  O13 O 0.06526 0.23109 0.32522 1.00000
  O14 O 0.93474 0.76891 0.67478 1.00000
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