Na4Co12P8H4O37
Alexandria ALEXAlex-ID: agm006229859 · Space group: P-1 (#2)
Basic Information
Formula
Na4Co12P8H4O37
Alex-ID
agm006229859
Elements
5
Sites
65
Space group
P-1 (#2)
Crystal system
triclinic
Volume
792.01
ų
Cell a
7.8850
Å
Cell b
9.9161
Å
Cell c
10.2786
Å
α angle
80.24
°
β angle
89.53
°
γ angle
89.93
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na4Co12P8H4O37
Na
4.00 · 6.2%
Co
12.00 · 18.5%
P
8.00 · 12.3%
H
4.00 · 6.2%
O
37.00 · 56.9%
Energy & Stability
Energy above hull
0.0558
eV/atom
Formation energy
-2.0685
eV/atom
Corrected total energy
-464.9082
eV
Raw total energy
-416.4354
eV
Electronic Structure
Indirect band gap
0.0610
eV
Direct band gap
0.0630
eV
DOS at Fermi level
11.3254
Total magnetisation
38.1390
μB
Additional Information
Prototype ID
A4B4C8D12E37_0_spg2
Decomposition
NaCo2P2HO8 NaCoPO4 Co3(PO4)2 Co3O4 H2O
Computed at
2024-11-06 22:30:25
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: agm006229859).
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 agm006229859
data_agm006229859
_cell_length_a 7.88497
_cell_length_b 9.91610
_cell_length_c 10.27863
_cell_angle_alpha 80.24050
_cell_angle_beta 89.52680
_cell_angle_gamma 89.92545
_cell_volume 792.00919
_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 0.47439 0.92955 0.68491 1.00000
Na2 Na 0.97603 0.06933 0.81190 1.00000
Na3 Na 0.52561 0.07045 0.31509 1.00000
Na4 Na 0.02397 0.93067 0.18810 1.00000
Co1 Co 0.48893 0.61658 0.56371 1.00000
Co2 Co 0.98866 0.38037 0.93179 1.00000
Co3 Co 0.51107 0.38342 0.43629 1.00000
Co4 Co 0.01134 0.61963 0.06821 1.00000
Co5 Co 0.15976 0.19102 0.48211 1.00000
Co6 Co 0.65539 0.81629 0.01683 1.00000
Co7 Co 0.84024 0.80898 0.51789 1.00000
Co8 Co 0.34461 0.18371 0.98317 1.00000
Co9 Co 0.32487 0.68567 0.23502 1.00000
Co10 Co 0.82894 0.31504 0.26854 1.00000
Co11 Co 0.67513 0.31433 0.76498 1.00000
Co12 Co 0.17106 0.68496 0.73146 1.00000
P1 P 0.24060 0.88406 0.44570 1.00000
P2 P 0.74389 0.11672 0.05501 1.00000
P3 P 0.75940 0.11594 0.55430 1.00000
P4 P 0.25611 0.88328 0.94499 1.00000
P5 P 0.72071 0.64507 0.28502 1.00000
P6 P 0.22949 0.35648 0.21435 1.00000
P7 P 0.27929 0.35493 0.71498 1.00000
P8 P 0.77051 0.64352 0.78565 1.00000
H1 H 0.24214 0.53344 0.44781 1.00000
H2 H 0.75730 0.46872 0.05263 1.00000
H3 H 0.75786 0.46656 0.55219 1.00000
H4 H 0.24270 0.53128 0.94737 1.00000
O1 O 0.21817 0.51487 0.17999 1.00000
O2 O 0.70482 0.48644 0.31479 1.00000
O3 O 0.78183 0.48513 0.82001 1.00000
O4 O 0.29518 0.51356 0.68521 1.00000
O5 O 0.95238 0.12150 0.57464 1.00000
O6 O 0.44940 0.87882 0.92168 1.00000
O7 O 0.04762 0.87850 0.42536 1.00000
O8 O 0.55060 0.12118 0.07832 1.00000
O9 O 0.32933 0.86061 0.31670 1.00000
O10 O 0.83297 0.14137 0.18209 1.00000
O11 O 0.67067 0.13939 0.68330 1.00000
O12 O 0.16703 0.85863 0.81791 1.00000
O13 O 0.60499 0.69471 0.71468 1.00000
O14 O 0.10972 0.30449 0.78052 1.00000
O15 O 0.39501 0.30529 0.28532 1.00000
O16 O 0.89028 0.69551 0.21948 1.00000
O17 O 0.35931 0.55633 0.41477 1.00000
O18 O 0.86901 0.44196 0.08798 1.00000
O19 O 0.64069 0.44367 0.58523 1.00000
O20 O 0.13099 0.55804 0.91202 1.00000
O21 O 0.31105 0.29666 0.58456 1.00000
O22 O 0.79478 0.70156 0.91597 1.00000
O23 O 0.68895 0.70334 0.41544 1.00000
O24 O 0.20522 0.29844 0.08403 1.00000
O25 O 0.57568 0.69976 0.18459 1.00000
O26 O 0.08005 0.30293 0.31298 1.00000
O27 O 0.42432 0.30024 0.81541 1.00000
O28 O 0.91995 0.69707 0.68702 1.00000
O29 O 0.19774 0.77652 0.06770 1.00000
O30 O 0.69821 0.22364 0.43368 1.00000
O31 O 0.80226 0.22348 0.93230 1.00000
O32 O 0.30179 0.77636 0.56632 1.00000
O33 O 0.29785 0.02658 0.47476 1.00000
O34 O 0.80110 0.97389 0.02595 1.00000
O35 O 0.70215 0.97342 0.52524 1.00000
O36 O 0.19890 0.02611 0.97405 1.00000
O37 O 0.00000 0.50000 0.50000 1.00000
