Na5Fe2As2(CO7)2

Alexandria ALEX

Alex-ID: agm010139712 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Na5Fe2As2(CO7)2

Alex-ID

agm010139712

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

333.22

Å³

Cell a

6.8394

Cell b

5.3097

Cell c

9.1776

α angle

88.89

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5Fe2As2(CO7)2

5.00 · 20.0%

2.00 · 8.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.0062

eV/atom

Formation energy

-1.9899

eV/atom

Corrected total energy

-170.4300

Raw total energy

-155.1319

Electronic Structure

Indirect band gap

1.4893

Direct band gap

1.5903

DOS at Fermi level

-0.0002

Total magnetisation

9.0003

μB

Additional Information

Prototype ID

A2B2C2D5E14_5_spg6

Decomposition

Na5Fe2As2(CO7)2

Computed at

2024-09-25 18:12:17.710679

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: agm010139712).

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 agm010139712
data_agm010139712
_cell_length_a     6.83944
_cell_length_b     5.30968
_cell_length_c     9.17760
_cell_angle_alpha  88.88966
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.22412
_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 0.24659 0.76050 0.76214 1.00000
  Na2 Na 0.75341 0.76050 0.76214 1.00000
  Na3 Na 0.75028 0.24602 0.24032 1.00000
  Na4 Na 0.24972 0.24602 0.24032 1.00000
  Na5 Na 0.50000 0.76503 0.07721 1.00000
  Fe1 Fe 0.50000 0.21536 0.64964 1.00000
  Fe2 Fe 0.00000 0.78572 0.34587 1.00000
  As1 As 0.00000 0.28528 0.57857 1.00000
  As2 As 0.50000 0.69689 0.41895 1.00000
  C1 C 0.50000 0.27998 0.93887 1.00000
  C2 C 0.00000 0.73064 0.07291 1.00000
  O1 O 0.50000 0.05752 0.88101 1.00000
  O2 O 0.00000 0.69964 0.93724 1.00000
  O3 O 0.50000 0.47925 0.85399 1.00000
  O4 O 0.20129 0.20839 0.67788 1.00000
  O5 O 0.79871 0.20839 0.67788 1.00000
  O6 O 0.50000 0.82689 0.58703 1.00000
  O7 O 0.00000 0.60988 0.53943 1.00000
  O8 O 0.50000 0.37291 0.43154 1.00000
  O9 O 0.00000 0.14326 0.40983 1.00000
  O10 O 0.30178 0.79073 0.31187 1.00000
  O11 O 0.69822 0.79073 0.31187 1.00000
  O12 O 0.00000 0.54068 0.16932 1.00000
  O13 O 0.50000 0.30265 0.07927 1.00000
  O14 O 0.00000 0.95272 0.13404 1.00000

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