Na5Fe2P2(CO7)2

Alexandria ALEX

Alex-ID: agm010136679 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na5Fe2P2(CO7)2

Alex-ID

agm010136679

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

933.40

Å³

Cell a

6.6075

Cell b

9.0099

Cell c

15.6829

α angle

88.78

β angle

89.96

γ angle

89.55

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5Fe2P2(CO7)2

15.00 · 20.0%

6.00 · 8.0%

42.00 · 56.0%

Energy & Stability

Energy above hull

0.0774

eV/atom

Formation energy

-2.2290

eV/atom

Corrected total energy

-533.7823

Raw total energy

-487.8881

Electronic Structure

Indirect band gap

0.7714

Direct band gap

0.7723

DOS at Fermi level

-0.1572

Total magnetisation

11.0003

μB

Additional Information

Prototype ID

A2B2C2D5E14_37_spg1

Decomposition

Na2FePCO7 Na3FePCO7

Computed at

2025-01-12 14:56:19.390676

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: agm010136679).

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 agm010136679
data_agm010136679
_cell_length_a     6.60748
_cell_length_b     9.00987
_cell_length_c     15.68291
_cell_angle_alpha  88.77595
_cell_angle_beta   89.95792
_cell_angle_gamma  89.54951
_cell_volume       933.40115
_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 0.76388 0.90927 0.40996 1.00000
  Na2 Na 0.76307 0.92271 0.74193 1.00000
  Na3 Na 0.99058 0.73118 0.25057 1.00000
  Na4 Na 0.50910 0.73397 0.25177 1.00000
  Na5 Na 0.51106 0.73960 0.57645 1.00000
  Na6 Na 0.98684 0.75397 0.92357 1.00000
  Na7 Na 0.50903 0.75846 0.92566 1.00000
  Na8 Na 0.50750 0.22436 0.07416 1.00000
  Na9 Na 0.99624 0.22384 0.07163 1.00000
  Na10 Na 0.49625 0.26740 0.40753 1.00000
  Na11 Na 0.00364 0.27182 0.40660 1.00000
  Na12 Na 0.48867 0.26362 0.76327 1.00000
  Na13 Na 0.01934 0.26609 0.76603 1.00000
  Na14 Na 0.24719 0.08925 0.25777 1.00000
  Na15 Na 0.23879 0.07247 0.58486 1.00000
  Fe1 Fe 0.24720 0.64756 0.07069 1.00000
  Fe2 Fe 0.24367 0.65094 0.41246 1.00000
  Fe3 Fe 0.24790 0.66140 0.73579 1.00000
  Fe4 Fe 0.75076 0.35177 0.24763 1.00000
  Fe5 Fe 0.75521 0.35793 0.60139 1.00000
  Fe6 Fe 0.74639 0.35884 0.92681 1.00000
  P1 P 0.74931 0.57617 0.09607 1.00000
  P2 P 0.74659 0.57733 0.43045 1.00000
  P3 P 0.74985 0.58945 0.76400 1.00000
  P4 P 0.25153 0.41817 0.23053 1.00000
  P5 P 0.25298 0.41828 0.58023 1.00000
  P6 P 0.25029 0.43099 0.90206 1.00000
  C1 C 0.24882 0.91038 0.09606 1.00000
  C2 C 0.25030 0.94525 0.42152 1.00000
  C3 C 0.25456 0.92548 0.75643 1.00000
  C4 C 0.75276 0.05762 0.25186 1.00000
  C5 C 0.73889 0.08330 0.57241 1.00000
  C6 C 0.75096 0.07056 0.90167 1.00000
  O1 O 0.74946 0.91499 0.25370 1.00000
  O2 O 0.71222 0.94801 0.55642 1.00000
  O3 O 0.74922 0.92859 0.89452 1.00000
  O4 O 0.24550 0.85175 0.02056 1.00000
  O5 O 0.24392 0.88002 0.34782 1.00000
  O6 O 0.25363 0.86103 0.68165 1.00000
  O7 O 0.25039 0.80848 0.15783 1.00000
  O8 O 0.25570 0.86441 0.49063 1.00000
  O9 O 0.25301 0.82735 0.81982 1.00000
  O10 O 0.93916 0.66610 0.06645 1.00000
  O11 O 0.55744 0.66479 0.06611 1.00000
  O12 O 0.93367 0.67356 0.40935 1.00000
  O13 O 0.55926 0.67953 0.41423 1.00000
  O14 O 0.94108 0.68284 0.74194 1.00000
  O15 O 0.56533 0.68445 0.73110 1.00000
  O16 O 0.74927 0.56500 0.19580 1.00000
  O17 O 0.25467 0.56139 0.28275 1.00000
  O18 O 0.74473 0.53263 0.52844 1.00000
  O19 O 0.25666 0.57093 0.62360 1.00000
  O20 O 0.73552 0.56337 0.86155 1.00000
  O21 O 0.24912 0.57868 0.95144 1.00000
  O22 O 0.75206 0.41727 0.06028 1.00000
  O23 O 0.24810 0.45600 0.13170 1.00000
  O24 O 0.74288 0.43608 0.37804 1.00000
  O25 O 0.25023 0.44079 0.48200 1.00000
  O26 O 0.75466 0.43565 0.71920 1.00000
  O27 O 0.25690 0.47239 0.80280 1.00000
  O28 O 0.43613 0.31581 0.25021 1.00000
  O29 O 0.06626 0.32042 0.25320 1.00000
  O30 O 0.44128 0.32164 0.60773 1.00000
  O31 O 0.06549 0.32437 0.60932 1.00000
  O32 O 0.43707 0.33355 0.92282 1.00000
  O33 O 0.05872 0.33911 0.91966 1.00000
  O34 O 0.75547 0.13686 0.18166 1.00000
  O35 O 0.75384 0.18738 0.51219 1.00000
  O36 O 0.75457 0.15500 0.83282 1.00000
  O37 O 0.75377 0.12933 0.32427 1.00000
  O38 O 0.75305 0.13224 0.65042 1.00000
  O39 O 0.74904 0.13596 0.97466 1.00000
  O40 O 0.25087 0.04790 0.10981 1.00000
  O41 O 0.24866 0.08958 0.42506 1.00000
  O42 O 0.25494 0.06449 0.76280 1.00000

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