Na6ZnFeP2(CO7)2

Alexandria ALEX

Alex-ID: agm010288397 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Na6ZnFeP2(CO7)2

Alex-ID

agm010288397

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

315.45

Å³

Cell a

5.2288

Cell b

6.6890

Cell c

9.0197

α angle

90.00

β angle

90.62

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na6ZnFeP2(CO7)2

6.00 · 23.1%

1.00 · 3.8%

2.00 · 7.7%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.0010

eV/atom

Formation energy

-2.3064

eV/atom

Corrected total energy

-176.3030

Raw total energy

-163.7380

Electronic Structure

Indirect band gap

3.3207

Direct band gap

3.3231

DOS at Fermi level

0.0000

Total magnetisation

4.0003

μB

Additional Information

Prototype ID

ABC2D2E6F14_0_spg6

Decomposition

Na3FePCO7 NaZnPO4 Na2CO3

Computed at

2024-12-10 15:02:15

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: agm010288397).

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 agm010288397
data_agm010288397
_cell_length_a     5.22884
_cell_length_b     6.68903
_cell_length_c     9.01973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.62056
_cell_angle_gamma  90.00000
_cell_volume       315.45435
_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 0.76502 0.00000 0.91704 1.00000
  Na2 Na 0.24157 0.50000 0.08351 1.00000
  Na3 Na 0.24661 0.75313 0.73684 1.00000
  Na4 Na 0.24661 0.24687 0.73684 1.00000
  Na5 Na 0.74767 0.25245 0.26317 1.00000
  Na6 Na 0.74767 0.74755 0.26317 1.00000
  Zn1 Zn 0.77475 0.50000 0.64019 1.00000
  Fe1 Fe 0.21855 0.00000 0.35480 1.00000
  P1 P 0.70587 0.00000 0.58692 1.00000
  P2 P 0.28803 0.50000 0.41643 1.00000
  C1 C 0.73523 0.50000 0.93650 1.00000
  C2 C 0.27433 0.00000 0.06079 1.00000
  O1 O 0.96384 0.50000 0.88158 1.00000
  O2 O 0.29439 0.00000 0.91804 1.00000
  O3 O 0.53810 0.50000 0.84622 1.00000
  O4 O 0.15303 0.50000 0.56806 1.00000
  O5 O 0.40909 0.00000 0.56332 1.00000
  O6 O 0.58466 0.50000 0.44214 1.00000
  O7 O 0.83613 0.00000 0.43361 1.00000
  O8 O 0.47826 0.00000 0.14567 1.00000
  O9 O 0.70174 0.50000 0.07915 1.00000
  O10 O 0.04998 0.00000 0.12272 1.00000
  O11 O 0.78493 0.81398 0.68160 1.00000
  O12 O 0.78493 0.18602 0.68160 1.00000
  O13 O 0.21442 0.68584 0.32063 1.00000
  O14 O 0.21442 0.31416 0.32063 1.00000

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