Na2LiFeAsCO7

Alexandria ALEX

Alex-ID: agm010382276 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na2LiFeAsCO7

Alex-ID

agm010382276

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

320.09

Å³

Cell a

5.2781

Cell b

6.8084

Cell c

8.9245

α angle

91.29

β angle

93.21

γ angle

90.56

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2LiFeAsCO7

4.00 · 15.4%

2.00 · 7.7%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.0927

eV/atom

Formation energy

-1.9556

eV/atom

Corrected total energy

-174.0362

Raw total energy

-158.7382

Electronic Structure

Indirect band gap

2.6827

Direct band gap

2.6897

DOS at Fermi level

0.0000

Total magnetisation

4.0061

μB

Additional Information

Prototype ID

ABCDE2F7_10_spg1

Decomposition

FeCO3 Na3FeAsCO7 Li3AsO4

Computed at

2025-01-22 21:35:49

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: agm010382276).

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 agm010382276
data_agm010382276
_cell_length_a     5.27807
_cell_length_b     6.80835
_cell_length_c     8.92447
_cell_angle_alpha  91.29096
_cell_angle_beta   93.21488
_cell_angle_gamma  90.56312
_cell_volume       320.09445
_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 0.23070 0.26571 0.08162 1.00000
  Na2 Na 0.73469 0.00272 0.25668 1.00000
  Na3 Na 0.25799 0.50937 0.74511 1.00000
  Na4 Na 0.26222 0.99228 0.74428 1.00000
  Li1 Li 0.76592 0.46788 0.28289 1.00000
  Li2 Li 0.78333 0.73821 0.90070 1.00000
  Fe1 Fe 0.77850 0.25359 0.66222 1.00000
  Fe2 Fe 0.20250 0.74083 0.33070 1.00000
  As1 As 0.27717 0.25096 0.41370 1.00000
  As2 As 0.70511 0.74655 0.58034 1.00000
  C1 C 0.31368 0.74569 0.04828 1.00000
  C2 C 0.70583 0.26516 0.95584 1.00000
  O1 O 0.68590 0.27401 0.09981 1.00000
  O2 O 0.07020 0.74514 0.06632 1.00000
  O3 O 0.46934 0.73461 0.16683 1.00000
  O4 O 0.20074 0.04620 0.30173 1.00000
  O5 O 0.15493 0.43934 0.30594 1.00000
  O6 O 0.60561 0.27400 0.43722 1.00000
  O7 O 0.83975 0.73390 0.41011 1.00000
  O8 O 0.15454 0.24559 0.58662 1.00000
  O9 O 0.37946 0.74121 0.54965 1.00000
  O10 O 0.79582 0.56116 0.70179 1.00000
  O11 O 0.79177 0.94920 0.69297 1.00000
  O12 O 0.50355 0.25857 0.86450 1.00000
  O13 O 0.92640 0.26171 0.89750 1.00000
  O14 O 0.40434 0.75642 0.91666 1.00000

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