BaP3H10C3NO9
Alexandria ALEXAlex-ID: agm005276185 · Space group: P-1 (#2)
Basic Information
Formula
BaP3H10C3NO9
Alex-ID
agm005276185
Elements
6
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
573.49
ų
Cell a
7.7466
Å
Cell b
8.6773
Å
Cell c
9.2040
Å
α angle
101.82
°
β angle
95.17
°
γ angle
106.46
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaP3H10C3NO9
Ba
2.00 · 3.7%
P
6.00 · 11.1%
H
20.00 · 37.0%
C
6.00 · 11.1%
N
2.00 · 3.7%
O
18.00 · 33.3%
Energy & Stability
Energy above hull
0.1102
eV/atom
Formation energy
-1.5168
eV/atom
Corrected total energy
-343.5038
eV
Raw total energy
-330.8626
eV
Electronic Structure
Indirect band gap
5.6833
eV
Direct band gap
5.6863
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
ABC3D3E9F10_3_spg2
Decomposition
Ba(PO3)2 PH4NO3 H4C C
Computed at
2023-05-20 06:38:00.661720
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: agm005276185).
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 agm005276185
data_agm005276185
_cell_length_a 7.74658
_cell_length_b 8.67728
_cell_length_c 9.20397
_cell_angle_alpha 101.81580
_cell_angle_beta 95.17157
_cell_angle_gamma 106.45542
_cell_volume 573.49333
_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
Ba1 Ba 0.60908 0.77646 0.44407 1.00000
Ba2 Ba 0.39092 0.22354 0.55593 1.00000
P1 P 0.78807 0.16336 0.81745 1.00000
P2 P 0.21193 0.83664 0.18255 1.00000
P3 P 0.87037 0.18519 0.40280 1.00000
P4 P 0.12963 0.81481 0.59720 1.00000
P5 P 0.48855 0.39353 0.18554 1.00000
P6 P 0.51145 0.60647 0.81446 1.00000
H1 H 0.98219 0.29653 0.69013 1.00000
H2 H 0.01781 0.70347 0.30987 1.00000
H3 H 0.00959 0.00772 0.28790 1.00000
H4 H 0.99041 0.99228 0.71210 1.00000
H5 H 0.33345 0.38267 0.96807 1.00000
H6 H 0.66655 0.61733 0.03193 1.00000
H7 H 0.81383 0.40025 0.09896 1.00000
H8 H 0.18617 0.59975 0.90104 1.00000
H9 H 0.00427 0.21028 0.04213 1.00000
H10 H 0.99573 0.78972 0.95787 1.00000
H11 H 0.80081 0.04753 0.03755 1.00000
H12 H 0.19919 0.95247 0.96245 1.00000
H13 H 0.04585 0.37443 0.27052 1.00000
H14 H 0.95415 0.62557 0.72948 1.00000
H15 H 0.87264 0.44455 0.34878 1.00000
H16 H 0.12736 0.55545 0.65122 1.00000
H17 H 0.52850 0.16530 0.00935 1.00000
H18 H 0.47150 0.83470 0.99065 1.00000
H19 H 0.56024 0.13422 0.19696 1.00000
H20 H 0.43976 0.86578 0.80304 1.00000
C1 C 0.85468 0.17133 0.01768 1.00000
C2 C 0.14532 0.82867 0.98232 1.00000
C3 C 0.90197 0.33558 0.28498 1.00000
C4 C 0.09803 0.66442 0.71502 1.00000
C5 C 0.58736 0.22441 0.12747 1.00000
C6 C 0.41264 0.77559 0.87253 1.00000
N1 N 0.79060 0.28836 0.12976 1.00000
N2 N 0.20940 0.71164 0.87024 1.00000
O1 O 0.80934 0.00108 0.72950 1.00000
O2 O 0.19066 0.99892 0.27050 1.00000
O3 O 0.60143 0.18329 0.79399 1.00000
O4 O 0.39857 0.81671 0.20601 1.00000
O5 O 0.94460 0.31724 0.79472 1.00000
O6 O 0.05540 0.68276 0.20528 1.00000
O7 O 0.68395 0.15019 0.44991 1.00000
O8 O 0.31605 0.84981 0.55009 1.00000
O9 O 0.03574 0.26463 0.52714 1.00000
O10 O 0.96426 0.73537 0.47286 1.00000
O11 O 0.87837 0.01522 0.30374 1.00000
O12 O 0.12163 0.98478 0.69626 1.00000
O13 O 0.63196 0.55012 0.17046 1.00000
O14 O 0.36804 0.44988 0.82954 1.00000
O15 O 0.43764 0.40356 0.34082 1.00000
O16 O 0.56236 0.59644 0.65918 1.00000
O17 O 0.30978 0.34324 0.06526 1.00000
O18 O 0.69022 0.65676 0.93474 1.00000
