Na2FeAsCO7
Alexandria ALEXAlex-ID: agm010905586 · Space group: P1 (#1)
Basic Information
Formula
Na2FeAsCO7
Alex-ID
agm010905586
Elements
5
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
667.00
ų
Cell a
8.6112
Å
Cell b
8.6893
Å
Cell c
10.4855
Å
α angle
107.19
°
β angle
108.46
°
γ angle
102.73
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2FeAsCO7
Na
8.00 · 16.7%
Fe
4.00 · 8.3%
As
4.00 · 8.3%
C
4.00 · 8.3%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0083
eV/atom
Formation energy
-1.9673
eV/atom
Corrected total energy
-333.1588
eV
Raw total energy
-302.5627
eV
Electronic Structure
Indirect band gap
2.0813
eV
Direct band gap
2.0877
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9990
μB
Additional Information
Prototype ID
ABCD2E7_0_spg1
Decomposition
Na2FeAsCO7
Computed at
2024-08-25 00:06:10.767423
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: agm010905586).
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 agm010905586
data_agm010905586
_cell_length_a 8.61116
_cell_length_b 8.68934
_cell_length_c 10.48546
_cell_angle_alpha 107.18565
_cell_angle_beta 108.45505
_cell_angle_gamma 102.72764
_cell_volume 666.99872
_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 0.21630 0.22513 0.20597 1.00000
Na2 Na 0.74643 0.73474 0.24095 1.00000
Na3 Na 0.48322 0.00143 0.24624 1.00000
Na4 Na 0.96538 0.45661 0.19730 1.00000
Na5 Na 0.53493 0.03739 0.78977 1.00000
Na6 Na 0.24386 0.25366 0.76040 1.00000
Na7 Na 0.80753 0.78031 0.80411 1.00000
Na8 Na 0.38466 0.68390 0.90121 1.00000
Fe1 Fe 0.94292 0.19215 0.35255 1.00000
Fe2 Fe 0.44626 0.69327 0.34716 1.00000
Fe3 Fe 0.56025 0.30997 0.65334 1.00000
Fe4 Fe 0.06143 0.80553 0.65451 1.00000
As1 As 0.19657 0.94921 0.42798 1.00000
As2 As 0.69989 0.45088 0.42930 1.00000
As3 As 0.30491 0.55015 0.56438 1.00000
As4 As 0.80843 0.05419 0.58070 1.00000
C1 C 0.76084 0.01237 0.07930 1.00000
C2 C 0.28493 0.53134 0.07356 1.00000
C3 C 0.71677 0.47831 0.92384 1.00000
C4 C 0.23892 0.98106 0.92685 1.00000
O1 O 0.32547 0.06890 0.06248 1.00000
O2 O 0.79962 0.56691 0.05959 1.00000
O3 O 0.41999 0.67763 0.13593 1.00000
O4 O 0.89584 0.14891 0.12259 1.00000
O5 O 0.72968 0.98119 0.18631 1.00000
O6 O 0.23659 0.48596 0.16891 1.00000
O7 O 0.28872 0.83611 0.32962 1.00000
O8 O 0.09462 0.04743 0.32470 1.00000
O9 O 0.78880 0.33355 0.32945 1.00000
O10 O 0.59204 0.54028 0.32079 1.00000
O11 O 0.14470 0.40229 0.39822 1.00000
O12 O 0.55204 0.30924 0.46008 1.00000
O13 O 0.04495 0.81312 0.45874 1.00000
O14 O 0.65378 0.90234 0.41320 1.00000
O15 O 0.35183 0.09960 0.59502 1.00000
O16 O 0.45976 0.68052 0.53416 1.00000
O17 O 0.95507 0.18430 0.54132 1.00000
O18 O 0.85345 0.60468 0.59407 1.00000
O19 O 0.23454 0.68342 0.67094 1.00000
O20 O 0.39877 0.45426 0.67369 1.00000
O21 O 0.71184 0.16317 0.67650 1.00000
O22 O 0.91936 0.96441 0.68668 1.00000
O23 O 0.75370 0.52247 0.82445 1.00000
O24 O 0.27581 0.02239 0.82555 1.00000
O25 O 0.58473 0.33349 0.86787 1.00000
O26 O 0.10685 0.83735 0.87267 1.00000
O27 O 0.66443 0.91413 0.94566 1.00000
O28 O 0.21449 0.44833 0.93811 1.00000
