CrP3H16C3NO12
Alexandria ALEXAlex-ID: agm005221239 · Space group: P2_1/c (#14)
Basic Information
Formula
CrP3H16C3NO12
Alex-ID
agm005221239
Elements
6
Sites
144
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,360.08
ų
Cell a
9.3076
Å
Cell b
16.3127
Å
Cell c
9.9671
Å
α angle
90.00
°
β angle
116.01
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CrP3H16C3NO12
Cr
4.00 · 2.8%
P
12.00 · 8.3%
H
64.00 · 44.4%
C
12.00 · 8.3%
N
4.00 · 2.8%
O
48.00 · 33.3%
Energy & Stability
Energy above hull
0.1078
eV/atom
Formation energy
-1.3674
eV/atom
Corrected total energy
-888.1547
eV
Raw total energy
-846.3927
eV
Electronic Structure
Indirect band gap
2.7318
eV
Direct band gap
2.7435
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
ABC3D3E12F16_0_spg14
Decomposition
P2H9NO8 CrP(H2O3)2 CrP2H2O7 PH6NO4 H4C C
Computed at
2024-10-19 20:55:48
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: agm005221239).
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 agm005221239
data_agm005221239
_cell_length_a 9.30759
_cell_length_b 16.31268
_cell_length_c 9.96712
_cell_angle_alpha 90.00000
_cell_angle_beta 116.00782
_cell_angle_gamma 90.00000
_cell_volume 1360.07780
_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
Cr1 Cr 0.03340 0.29318 0.16401 1.00000
Cr2 Cr 0.96660 0.79318 0.33599 1.00000
Cr3 Cr 0.96660 0.70682 0.83599 1.00000
Cr4 Cr 0.03340 0.20682 0.66401 1.00000
P1 P 0.04328 0.12031 0.37418 1.00000
P2 P 0.95672 0.62031 0.12582 1.00000
P3 P 0.95672 0.87969 0.62582 1.00000
P4 P 0.04328 0.37969 0.87418 1.00000
P5 P 0.66789 0.21819 0.99138 1.00000
P6 P 0.33211 0.71819 0.50862 1.00000
P7 P 0.33211 0.78181 0.00862 1.00000
P8 P 0.66789 0.28181 0.49138 1.00000
P9 P 0.44907 0.03328 0.22090 1.00000
P10 P 0.55093 0.53328 0.27910 1.00000
P11 P 0.55093 0.96672 0.77910 1.00000
P12 P 0.44907 0.46672 0.72090 1.00000
H1 H 0.90889 0.07611 0.11775 1.00000
H2 H 0.09111 0.57611 0.38225 1.00000
H3 H 0.09111 0.92389 0.88225 1.00000
H4 H 0.90889 0.42389 0.61775 1.00000
H5 H 0.91183 0.99712 0.24164 1.00000
H6 H 0.08817 0.49712 0.25836 1.00000
H7 H 0.08817 0.00288 0.75836 1.00000
H8 H 0.91183 0.50288 0.74164 1.00000
H9 H 0.54987 0.17345 0.14815 1.00000
H10 H 0.45013 0.67345 0.35185 1.00000
H11 H 0.45013 0.82655 0.85185 1.00000
H12 H 0.54987 0.32655 0.64815 1.00000
H13 H 0.75233 0.20105 0.25996 1.00000
H14 H 0.24767 0.70105 0.24004 1.00000
H15 H 0.24767 0.79895 0.74004 1.00000
H16 H 0.75233 0.29895 0.75996 1.00000
H17 H 0.71314 0.97436 0.29994 1.00000
H18 H 0.28686 0.47436 0.20006 1.00000
H19 H 0.28686 0.02564 0.70006 1.00000
H20 H 0.71314 0.52564 0.79994 1.00000
H21 H 0.72849 0.06792 0.39487 1.00000
H22 H 0.27151 0.56792 0.10513 1.00000
H23 H 0.27151 0.93208 0.60513 1.00000
H24 H 0.72849 0.43208 0.89487 1.00000
H25 H 0.28370 0.17948 0.16406 1.00000
H26 H 0.71630 0.67948 0.33594 1.00000
H27 H 0.71630 0.82052 0.83594 1.00000
H28 H 0.28370 0.32052 0.66406 1.00000
H29 H 0.20553 0.22608 0.00621 1.00000
H30 H 0.79448 0.72608 0.49379 1.00000
H31 H 0.79448 0.77392 0.99379 1.00000
H32 H 0.20553 0.27392 0.50621 1.00000
H33 H 0.35188 0.33605 0.32850 1.00000
H34 H 0.64812 0.83605 0.17150 1.00000
H35 H 0.64812 0.66395 0.67150 1.00000
H36 H 0.35188 0.16395 0.82850 1.00000
H37 H 0.89120 0.33951 0.36869 1.00000
H38 H 0.10880 0.83951 0.13131 1.00000
H39 H 0.10880 0.66049 0.63131 1.00000
H40 H 0.89120 0.16049 0.86869 1.00000
H41 H 0.27582 0.39146 0.41180 1.00000
H42 H 0.72418 0.89146 0.08820 1.00000
H43 H 0.72418 0.60854 0.58820 1.00000
H44 H 0.27582 0.10854 0.91180 1.00000
H45 H 0.80789 0.40119 0.23802 1.00000
H46 H 0.19211 0.90119 0.26198 1.00000
H47 H 0.19211 0.59881 0.76198 1.00000
H48 H 0.80789 0.09881 0.73802 1.00000
H49 H 0.27028 0.08314 0.36430 1.00000
H50 H 0.72972 0.58314 0.13570 1.00000
H51 H 0.72972 0.91686 0.63570 1.00000
H52 H 0.27028 0.41686 0.86430 1.00000
H53 H 0.52243 0.33655 0.92149 1.00000
H54 H 0.47757 0.83655 0.57851 1.00000
H55 H 0.47757 0.66345 0.07851 1.00000
H56 H 0.52243 0.16345 0.42149 1.00000
H57 H 0.65533 0.04752 0.07484 1.00000
H58 H 0.34467 0.54752 0.42516 1.00000
H59 H 0.34467 0.95248 0.92516 1.00000
H60 H 0.65533 0.45248 0.57484 1.00000
H61 H 0.43121 0.89875 0.23368 1.00000
H62 H 0.56879 0.39875 0.26632 1.00000
H63 H 0.56879 0.10125 0.76632 1.00000
H64 H 0.43121 0.60125 0.73368 1.00000
C1 C 0.89116 0.06280 0.21743 1.00000
C2 C 0.10884 0.56280 0.28257 1.00000
C3 C 0.10884 0.93720 0.78257 1.00000
C4 C 0.89116 0.43720 0.71743 1.00000
C5 C 0.67184 0.16828 0.15850 1.00000
C6 C 0.32816 0.66828 0.34150 1.00000
C7 C 0.32816 0.83172 0.84150 1.00000
C8 C 0.67184 0.33172 0.65850 1.00000
C9 C 0.66793 0.03744 0.28632 1.00000
C10 C 0.33207 0.53744 0.21368 1.00000
C11 C 0.33207 0.96256 0.71368 1.00000
C12 C 0.66793 0.46256 0.78632 1.00000
N1 N 0.71689 0.07897 0.17735 1.00000
N2 N 0.28311 0.57897 0.32265 1.00000
N3 N 0.28311 0.92103 0.82265 1.00000
N4 N 0.71689 0.42103 0.67735 1.00000
O1 O 0.06106 0.20541 0.32252 1.00000
O2 O 0.93894 0.70541 0.17748 1.00000
O3 O 0.93894 0.79459 0.67748 1.00000
O4 O 0.06106 0.29459 0.82252 1.00000
O5 O 0.24901 0.35059 0.33067 1.00000
O6 O 0.75099 0.85059 0.16933 1.00000
O7 O 0.75099 0.64941 0.66933 1.00000
O8 O 0.24901 0.14941 0.83067 1.00000
O9 O 0.22653 0.22923 0.11124 1.00000
O10 O 0.77347 0.72923 0.38876 1.00000
O11 O 0.77347 0.77077 0.88876 1.00000
O12 O 0.22653 0.27077 0.61124 1.00000
O13 O 0.90953 0.37309 0.29530 1.00000
O14 O 0.09047 0.87309 0.20470 1.00000
O15 O 0.09047 0.62691 0.70470 1.00000
O16 O 0.90953 0.12691 0.79530 1.00000
O17 O 0.00272 0.38342 0.00589 1.00000
O18 O 0.99728 0.88342 0.49411 1.00000
O19 O 0.99728 0.61658 0.99411 1.00000
O20 O 0.00272 0.11658 0.50589 1.00000
O21 O 0.83680 0.22391 0.00317 1.00000
O22 O 0.16320 0.72391 0.49683 1.00000
O23 O 0.16320 0.77609 0.99683 1.00000
O24 O 0.83680 0.27609 0.50317 1.00000
O25 O 0.41890 0.95070 0.28733 1.00000
O26 O 0.58110 0.45070 0.21267 1.00000
O27 O 0.58110 0.04930 0.71267 1.00000
O28 O 0.41890 0.54930 0.78733 1.00000
O29 O 0.37147 0.03377 0.05134 1.00000
O30 O 0.62853 0.53377 0.44866 1.00000
O31 O 0.62853 0.96623 0.94866 1.00000
O32 O 0.37147 0.46623 0.55134 1.00000
O33 O 0.39918 0.10363 0.29423 1.00000
O34 O 0.60082 0.60363 0.20577 1.00000
O35 O 0.60082 0.89637 0.70577 1.00000
O36 O 0.39918 0.39637 0.79423 1.00000
O37 O 0.19701 0.06604 0.40972 1.00000
O38 O 0.80299 0.56604 0.09028 1.00000
O39 O 0.80299 0.93396 0.59028 1.00000
O40 O 0.19701 0.43396 0.90972 1.00000
O41 O 0.60460 0.30510 0.00990 1.00000
O42 O 0.39540 0.80510 0.49010 1.00000
O43 O 0.39540 0.69490 0.99010 1.00000
O44 O 0.60460 0.19490 0.50990 1.00000
O45 O 0.54920 0.17264 0.85441 1.00000
O46 O 0.45080 0.67264 0.64559 1.00000
O47 O 0.45080 0.82736 0.14559 1.00000
O48 O 0.54920 0.32736 0.35441 1.00000
