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Na3FeH10C6O17

Alexandria ALEX

Alex-ID: agm005243073 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Na3FeH10C6O17
Alex-ID
agm005243073
Elements
5
Sites
148
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,687.55
ų
Cell a
10.9719
Å
Cell b
10.9719
Å
Cell c
15.0262
Å
α angle
81.27
°
β angle
81.27
°
γ angle
71.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3FeH10C6O17
Na
12.00 · 8.1%
Fe
4.00 · 2.7%
H
40.00 · 27.0%
C
24.00 · 16.2%
O
68.00 · 45.9%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-1.6027
eV/atom
Corrected total energy
-975.0002
eV
Raw total energy
-916.3125
eV

Electronic Structure

Indirect band gap
2.5709
eV
Direct band gap
2.5745
eV
DOS at Fermi level
0.0000
Total magnetisation
19.5405
μB

Additional Information

Prototype ID

AB3C6D10E17_1_spg15

Decomposition

NaHCO3 FeCO3 H2O C CO2

Computed at

2023-05-25 08:08:48.929313

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: agm005243073).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005243073
data_agm005243073
_cell_length_a     10.97186
_cell_length_b     10.97186
_cell_length_c     15.02619
_cell_angle_alpha  81.27207
_cell_angle_beta   81.27207
_cell_angle_gamma  71.75572
_cell_volume       1687.55176
_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 0.50178 0.49822 0.75000 1.00000
  Na2 Na 0.49822 0.50178 0.25000 1.00000
  Na3 Na 0.22852 0.77148 0.75000 1.00000
  Na4 Na 0.77148 0.22852 0.25000 1.00000
  Na5 Na 0.92685 0.15424 0.00038 1.00000
  Na6 Na 0.84576 0.07315 0.49962 1.00000
  Na7 Na 0.07315 0.84576 0.99962 1.00000
  Na8 Na 0.15424 0.92685 0.50038 1.00000
  Na9 Na 0.73220 0.49492 0.98297 1.00000
  Na10 Na 0.50508 0.26780 0.51703 1.00000
  Na11 Na 0.26780 0.50508 0.01703 1.00000
  Na12 Na 0.49492 0.73220 0.48297 1.00000
  Fe1 Fe 0.06003 0.32623 0.76214 1.00000
  Fe2 Fe 0.67377 0.93997 0.73786 1.00000
  Fe3 Fe 0.93997 0.67377 0.23786 1.00000
  Fe4 Fe 0.32623 0.06003 0.26214 1.00000
  H1 H 0.64730 0.27098 0.05372 1.00000
  H2 H 0.72902 0.35270 0.44628 1.00000
  H3 H 0.35270 0.72902 0.94628 1.00000
  H4 H 0.27098 0.64730 0.55372 1.00000
  H5 H 0.65426 0.27852 0.94639 1.00000
  H6 H 0.72148 0.34574 0.55361 1.00000
  H7 H 0.34574 0.72148 0.05361 1.00000
  H8 H 0.27852 0.65426 0.44639 1.00000
  H9 H 0.78007 0.97269 0.01202 1.00000
  H10 H 0.02731 0.21993 0.48798 1.00000
  H11 H 0.21993 0.02731 0.98798 1.00000
  H12 H 0.97269 0.78007 0.51202 1.00000
  H13 H 0.81044 0.01073 0.91001 1.00000
  H14 H 0.98927 0.18956 0.58999 1.00000
  H15 H 0.18956 0.98927 0.08999 1.00000
  H16 H 0.01073 0.81044 0.41001 1.00000
  H17 H 0.01982 0.38803 0.97151 1.00000
  H18 H 0.61197 0.98018 0.52849 1.00000
  H19 H 0.98018 0.61197 0.02849 1.00000
  H20 H 0.38803 0.01982 0.47151 1.00000
  H21 H 0.97778 0.34631 0.07531 1.00000
  H22 H 0.65369 0.02222 0.42469 1.00000
  H23 H 0.02222 0.65369 0.92469 1.00000
  H24 H 0.34631 0.97778 0.57531 1.00000
  H25 H 0.75244 0.75125 0.93068 1.00000
  H26 H 0.24875 0.24756 0.56932 1.00000
  H27 H 0.24756 0.24875 0.06932 1.00000
  H28 H 0.75125 0.75244 0.43068 1.00000
  H29 H 0.76388 0.70529 0.03579 1.00000
  H30 H 0.29471 0.23612 0.46421 1.00000
  H31 H 0.23612 0.29471 0.96421 1.00000
  H32 H 0.70529 0.76388 0.53579 1.00000
  H33 H 0.62412 0.88389 0.05119 1.00000
  H34 H 0.11611 0.37588 0.44881 1.00000
  H35 H 0.37588 0.11611 0.94881 1.00000
  H36 H 0.88389 0.62412 0.55119 1.00000
  H37 H 0.57668 0.00959 0.10399 1.00000
  H38 H 0.99041 0.42332 0.39601 1.00000
  H39 H 0.42332 0.99041 0.89601 1.00000
  H40 H 0.00959 0.57668 0.60399 1.00000
  C1 C 0.22587 0.45423 0.81191 1.00000
  C2 C 0.54577 0.77413 0.68809 1.00000
  C3 C 0.77413 0.54577 0.18809 1.00000
  C4 C 0.45423 0.22587 0.31191 1.00000
  C5 C 0.20457 0.50551 0.71157 1.00000
  C6 C 0.49449 0.79543 0.78843 1.00000
  C7 C 0.79543 0.49449 0.28843 1.00000
  C8 C 0.50551 0.20457 0.21157 1.00000
  C9 C 0.20833 0.07323 0.72268 1.00000
  C10 C 0.92677 0.79167 0.77732 1.00000
  C11 C 0.79167 0.92677 0.27732 1.00000
  C12 C 0.07323 0.20833 0.22268 1.00000
  C13 C 0.12115 0.05510 0.81220 1.00000
  C14 C 0.94490 0.87885 0.68780 1.00000
  C15 C 0.87885 0.94490 0.18780 1.00000
  C16 C 0.05510 0.12115 0.31220 1.00000
  C17 C 0.81280 0.39655 0.69827 1.00000
  C18 C 0.60345 0.18720 0.80173 1.00000
  C19 C 0.18720 0.60345 0.30173 1.00000
  C20 C 0.39655 0.81280 0.19827 1.00000
  C21 C 0.79260 0.45935 0.78718 1.00000
  C22 C 0.54065 0.20740 0.71282 1.00000
  C23 C 0.20740 0.54065 0.21282 1.00000
  C24 C 0.45935 0.79260 0.28718 1.00000
  O1 O 0.16532 0.37066 0.84810 1.00000
  O2 O 0.62934 0.83468 0.65190 1.00000
  O3 O 0.83468 0.62934 0.15190 1.00000
  O4 O 0.37066 0.16532 0.34810 1.00000
  O5 O 0.12475 0.46344 0.67899 1.00000
  O6 O 0.53656 0.87525 0.82101 1.00000
  O7 O 0.87525 0.53656 0.32101 1.00000
  O8 O 0.46344 0.12475 0.17899 1.00000
  O9 O 0.29438 0.49546 0.85093 1.00000
  O10 O 0.50454 0.70562 0.64907 1.00000
  O11 O 0.70562 0.50454 0.14907 1.00000
  O12 O 0.49546 0.29438 0.35093 1.00000
  O13 O 0.26136 0.58324 0.67081 1.00000
  O14 O 0.41676 0.73864 0.82919 1.00000
  O15 O 0.73864 0.41676 0.32919 1.00000
  O16 O 0.58324 0.26136 0.17081 1.00000
  O17 O 0.04803 0.16210 0.84235 1.00000
  O18 O 0.83790 0.95197 0.65765 1.00000
  O19 O 0.95197 0.83790 0.15765 1.00000
  O20 O 0.16210 0.04803 0.34235 1.00000
  O21 O 0.19611 0.19192 0.69035 1.00000
  O22 O 0.80808 0.80389 0.80965 1.00000
  O23 O 0.80389 0.80808 0.30965 1.00000
  O24 O 0.19192 0.19611 0.19035 1.00000
  O25 O 0.12452 0.94454 0.84756 1.00000
  O26 O 0.05546 0.87548 0.65244 1.00000
  O27 O 0.87548 0.05546 0.15244 1.00000
  O28 O 0.94454 0.12452 0.34756 1.00000
  O29 O 0.28087 0.97657 0.68754 1.00000
  O30 O 0.02343 0.71913 0.81246 1.00000
  O31 O 0.71913 0.02343 0.31246 1.00000
  O32 O 0.97657 0.28087 0.18754 1.00000
  O33 O 0.93090 0.32819 0.67646 1.00000
  O34 O 0.67181 0.06910 0.82354 1.00000
  O35 O 0.06910 0.67181 0.32354 1.00000
  O36 O 0.32819 0.93090 0.17646 1.00000
  O37 O 0.89731 0.43864 0.82468 1.00000
  O38 O 0.56136 0.10269 0.67532 1.00000
  O39 O 0.10269 0.56136 0.17532 1.00000
  O40 O 0.43864 0.89731 0.32468 1.00000
  O41 O 0.71935 0.41211 0.65585 1.00000
  O42 O 0.58789 0.28065 0.84415 1.00000
  O43 O 0.28065 0.58789 0.34415 1.00000
  O44 O 0.41211 0.71935 0.15585 1.00000
  O45 O 0.68326 0.52074 0.81940 1.00000
  O46 O 0.47926 0.31674 0.68060 1.00000
  O47 O 0.31674 0.47926 0.18060 1.00000
  O48 O 0.52074 0.68326 0.31940 1.00000
  O49 O 0.69697 0.29229 0.99596 1.00000
  O50 O 0.70771 0.30303 0.50404 1.00000
  O51 O 0.30303 0.70771 0.00404 1.00000
  O52 O 0.29229 0.69697 0.49596 1.00000
  O53 O 0.85291 0.98241 0.96563 1.00000
  O54 O 0.01759 0.14709 0.53437 1.00000
  O55 O 0.14709 0.01759 0.03437 1.00000
  O56 O 0.98241 0.85291 0.46563 1.00000
  O57 O 0.95019 0.36714 0.01330 1.00000
  O58 O 0.63286 0.04981 0.48670 1.00000
  O59 O 0.04981 0.63286 0.98670 1.00000
  O60 O 0.36714 0.95019 0.51330 1.00000
  O61 O 0.70942 0.71725 0.98702 1.00000
  O62 O 0.28275 0.29058 0.51298 1.00000
  O63 O 0.29058 0.28275 0.01298 1.00000
  O64 O 0.71725 0.70942 0.48702 1.00000
  O65 O 0.65251 0.94002 0.08308 1.00000
  O66 O 0.05998 0.34749 0.41692 1.00000
  O67 O 0.34749 0.05998 0.91692 1.00000
  O68 O 0.94002 0.65251 0.58308 1.00000
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