NaLiFeAs2O7

Alexandria ALEX

Alex-ID: agm010228035 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaLiFeAs2O7

Alex-ID

agm010228035

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

305.12

Å³

Cell a

6.6467

Cell b

6.7528

Cell c

7.3693

α angle

81.87

β angle

70.29

γ angle

79.62

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaLiFeAs2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.1284

eV/atom

Formation energy

-1.8401

eV/atom

Corrected total energy

-155.5661

Raw total energy

-140.2680

Electronic Structure

Indirect band gap

2.1346

Direct band gap

2.2013

DOS at Fermi level

0.0000

Total magnetisation

-4.0000

μB

Additional Information

Prototype ID

ABCD2E7_101_spg1

Decomposition

Li3AsO4 LiFeAsO4 NaFeAs2O7 Na3Fe2(AsO4)3 As2O3

Computed at

2024-04-07 16:52:32

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: agm010228035).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010228035
data_agm010228035
_cell_length_a     6.64672
_cell_length_b     6.75279
_cell_length_c     7.36933
_cell_angle_alpha  81.87212
_cell_angle_beta   70.28985
_cell_angle_gamma  79.61595
_cell_volume       305.12305
_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 0.71060 0.06392 0.66486 1.00000
  Na2 Na 0.45244 0.74579 0.04357 1.00000
  Li1 Li 0.44574 0.22616 0.05231 1.00000
  Li2 Li 0.16080 0.97015 0.41649 1.00000
  Fe1 Fe 0.88429 0.36415 0.23116 1.00000
  Fe2 Fe 0.06936 0.65372 0.79917 1.00000
  As1 As 0.17538 0.15224 0.79271 1.00000
  As2 As 0.31119 0.42290 0.37936 1.00000
  As3 As 0.63917 0.59959 0.64870 1.00000
  As4 As 0.78133 0.87582 0.24149 1.00000
  O1 O 0.35984 0.05223 0.90260 1.00000
  O2 O 0.91217 0.03846 0.30476 1.00000
  O3 O 0.36090 0.25165 0.57133 1.00000
  O4 O 0.18702 0.29008 0.27513 1.00000
  O5 O 0.99790 0.34544 0.91236 1.00000
  O6 O 0.56049 0.43592 0.20962 1.00000
  O7 O 0.77470 0.39090 0.53533 1.00000
  O8 O 0.18451 0.64803 0.46732 1.00000
  O9 O 0.38809 0.57156 0.81032 1.00000
  O10 O 0.94748 0.66984 0.13192 1.00000
  O11 O 0.76513 0.70903 0.76768 1.00000
  O12 O 0.59125 0.79584 0.47065 1.00000
  O13 O 0.06395 0.98466 0.71445 1.00000
  O14 O 0.60876 0.98523 0.12366 1.00000

Get direct link