NaP2H5CO6
Alexandria ALEXAlex-ID: agm005286936 · Space group: P2_1/c (#14)
Basic Information
Formula
NaP2H5CO6
Alex-ID
agm005286936
Elements
5
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
665.97
ų
Cell a
8.3104
Å
Cell b
8.2257
Å
Cell c
9.8462
Å
α angle
90.00
°
β angle
98.33
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaP2H5CO6
Na
4.00 · 6.7%
P
8.00 · 13.3%
H
20.00 · 33.3%
C
4.00 · 6.7%
O
24.00 · 40.0%
Energy & Stability
Energy above hull
0.0226
eV/atom
Formation energy
-1.7348
eV/atom
Corrected total energy
-373.3288
eV
Raw total energy
-356.4738
eV
Electronic Structure
Indirect band gap
5.7742
eV
Direct band gap
5.7811
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D5E6_6_spg14
Decomposition
Na2P3HO9 PH5CO3 H4C
Computed at
2024-10-05 03:51:40
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: agm005286936).
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 agm005286936
data_agm005286936
_cell_length_a 8.31039
_cell_length_b 8.22566
_cell_length_c 9.84618
_cell_angle_alpha 90.00000
_cell_angle_beta 98.32753
_cell_angle_gamma 90.00000
_cell_volume 665.97275
_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 0.00000 0.50000 0.00000 1.00000
Na2 Na 0.50000 0.00000 0.50000 1.00000
Na3 Na 0.00000 0.50000 0.50000 1.00000
Na4 Na 0.50000 0.00000 0.00000 1.00000
P1 P 0.30589 0.63542 0.32722 1.00000
P2 P 0.80589 0.86458 0.82722 1.00000
P3 P 0.69411 0.36458 0.67278 1.00000
P4 P 0.19411 0.13542 0.17278 1.00000
P5 P 0.65270 0.73341 0.25386 1.00000
P6 P 0.15270 0.76659 0.75386 1.00000
P7 P 0.34730 0.26659 0.74614 1.00000
P8 P 0.84730 0.23341 0.24614 1.00000
H1 H 0.23877 0.81471 0.15978 1.00000
H2 H 0.73877 0.68529 0.65978 1.00000
H3 H 0.76123 0.18529 0.84022 1.00000
H4 H 0.26123 0.31471 0.34022 1.00000
H5 H 0.22621 0.76424 0.51046 1.00000
H6 H 0.72621 0.73576 0.01046 1.00000
H7 H 0.77379 0.23576 0.48954 1.00000
H8 H 0.27379 0.26424 0.98954 1.00000
H9 H 0.83695 0.54382 0.23860 1.00000
H10 H 0.33695 0.95618 0.73860 1.00000
H11 H 0.16305 0.45618 0.76140 1.00000
H12 H 0.66305 0.04382 0.26140 1.00000
H13 H 0.50529 0.48214 0.23335 1.00000
H14 H 0.00529 0.01786 0.73335 1.00000
H15 H 0.49471 0.51786 0.76665 1.00000
H16 H 0.99471 0.98214 0.26665 1.00000
H17 H 0.57075 0.53805 0.40674 1.00000
H18 H 0.07075 0.96195 0.90674 1.00000
H19 H 0.42925 0.46195 0.59326 1.00000
H20 H 0.92925 0.03805 0.09326 1.00000
C1 C 0.51223 0.58400 0.30664 1.00000
C2 C 0.01223 0.91600 0.80664 1.00000
C3 C 0.48777 0.41600 0.69336 1.00000
C4 C 0.98777 0.08400 0.19336 1.00000
O1 O 0.21305 0.69546 0.18542 1.00000
O2 O 0.71305 0.80454 0.68542 1.00000
O3 O 0.78695 0.30454 0.81458 1.00000
O4 O 0.28695 0.19546 0.31458 1.00000
O5 O 0.31395 0.77575 0.43589 1.00000
O6 O 0.81395 0.72425 0.93589 1.00000
O7 O 0.68605 0.22425 0.56411 1.00000
O8 O 0.18605 0.27575 0.06411 1.00000
O9 O 0.22275 0.48560 0.37381 1.00000
O10 O 0.72275 0.01440 0.87381 1.00000
O11 O 0.77725 0.51440 0.62619 1.00000
O12 O 0.27725 0.98560 0.12619 1.00000
O13 O 0.64578 0.88899 0.33621 1.00000
O14 O 0.14578 0.61101 0.83621 1.00000
O15 O 0.35422 0.11101 0.66379 1.00000
O16 O 0.85422 0.38899 0.16379 1.00000
O17 O 0.61765 0.75700 0.09782 1.00000
O18 O 0.11765 0.74300 0.59782 1.00000
O19 O 0.38235 0.24300 0.90218 1.00000
O20 O 0.88235 0.25700 0.40218 1.00000
O21 O 0.82572 0.65042 0.29439 1.00000
O22 O 0.32572 0.84958 0.79439 1.00000
O23 O 0.17428 0.34958 0.70561 1.00000
O24 O 0.67428 0.15042 0.20561 1.00000
