GaBP2H5NO9
Alexandria ALEXAlex-ID: agm005221348 · Space group: P2_1/c (#14)
Basic Information
Formula
GaBP2H5NO9
Alex-ID
agm005221348
Elements
6
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
760.03
ų
Cell a
8.4883
Å
Cell b
9.5104
Å
Cell c
9.7414
Å
α angle
104.88
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
GaBP2H5NO9
Ga
4.00 · 5.3%
B
4.00 · 5.3%
P
8.00 · 10.5%
H
20.00 · 26.3%
N
4.00 · 5.3%
O
36.00 · 47.4%
Energy & Stability
Energy above hull
0.0015
eV/atom
Formation energy
-2.0621
eV/atom
Corrected total energy
-513.9291
eV
Raw total energy
-488.6467
eV
Electronic Structure
Indirect band gap
4.6729
eV
Direct band gap
4.6842
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABCD2E5F9_0_spg14
Decomposition
PH6NO4 PH9(NO2)2 B5H4NO8 BPO4 GaPO4
Computed at
2024-10-19 03:17:19
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: agm005221348).
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 agm005221348
data_agm005221348
_cell_length_a 8.48833
_cell_length_b 9.51043
_cell_length_c 9.74139
_cell_angle_alpha 104.87839
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 760.03377
_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
Ga1 Ga 0.65810 0.20335 0.93792 1.00000
Ga2 Ga 0.15810 0.79665 0.56208 1.00000
Ga3 Ga 0.34190 0.79665 0.06208 1.00000
Ga4 Ga 0.84190 0.20335 0.43792 1.00000
B1 B 0.44554 0.33451 0.19574 1.00000
B2 B 0.94554 0.66549 0.30426 1.00000
B3 B 0.55446 0.66549 0.80426 1.00000
B4 B 0.05446 0.33451 0.69574 1.00000
P1 P 0.56037 0.07332 0.20642 1.00000
P2 P 0.06037 0.92668 0.29358 1.00000
P3 P 0.43963 0.92668 0.79358 1.00000
P4 P 0.93963 0.07332 0.70642 1.00000
P5 P 0.73828 0.41708 0.73097 1.00000
P6 P 0.23828 0.58292 0.76903 1.00000
P7 P 0.26172 0.58292 0.26903 1.00000
P8 P 0.76172 0.41708 0.23097 1.00000
H1 H 0.43936 0.39073 0.00236 1.00000
H2 H 0.93936 0.60927 0.49764 1.00000
H3 H 0.56064 0.60927 0.99764 1.00000
H4 H 0.06064 0.39073 0.50236 1.00000
H5 H 0.51269 0.81338 0.49800 1.00000
H6 H 0.01269 0.18662 0.00200 1.00000
H7 H 0.48731 0.18662 0.50200 1.00000
H8 H 0.98731 0.81338 0.99800 1.00000
H9 H 0.65409 0.72462 0.38500 1.00000
H10 H 0.15409 0.27538 0.11500 1.00000
H11 H 0.34591 0.27538 0.61500 1.00000
H12 H 0.84591 0.72462 0.88500 1.00000
H13 H 0.68571 0.89749 0.47949 1.00000
H14 H 0.18571 0.10251 0.02051 1.00000
H15 H 0.31429 0.10251 0.52051 1.00000
H16 H 0.81429 0.89749 0.97949 1.00000
H17 H 0.55309 0.86026 0.34495 1.00000
H18 H 0.05309 0.13974 0.15505 1.00000
H19 H 0.44691 0.13974 0.65505 1.00000
H20 H 0.94691 0.86026 0.84495 1.00000
N1 N 0.60141 0.82388 0.42857 1.00000
N2 N 0.10141 0.17612 0.07143 1.00000
N3 N 0.39859 0.17612 0.57143 1.00000
N4 N 0.89859 0.82388 0.92857 1.00000
O1 O 0.65954 0.07277 0.07380 1.00000
O2 O 0.15954 0.92723 0.42620 1.00000
O3 O 0.34046 0.92723 0.92620 1.00000
O4 O 0.84046 0.07277 0.57380 1.00000
O5 O 0.84575 0.10858 0.84680 1.00000
O6 O 0.34575 0.89142 0.65320 1.00000
O7 O 0.15425 0.89142 0.15320 1.00000
O8 O 0.65425 0.10858 0.34680 1.00000
O9 O 0.51921 0.07422 0.80087 1.00000
O10 O 0.01921 0.92578 0.69913 1.00000
O11 O 0.48079 0.92578 0.19913 1.00000
O12 O 0.98079 0.07422 0.30087 1.00000
O13 O 0.63545 0.35579 0.83090 1.00000
O14 O 0.13545 0.64421 0.66910 1.00000
O15 O 0.36455 0.64421 0.16910 1.00000
O16 O 0.86455 0.35579 0.33090 1.00000
O17 O 0.46017 0.30582 0.03816 1.00000
O18 O 0.96017 0.69418 0.46184 1.00000
O19 O 0.53983 0.69418 0.96184 1.00000
O20 O 0.03983 0.30582 0.53816 1.00000
O21 O 0.79089 0.34285 0.07458 1.00000
O22 O 0.29089 0.65715 0.42542 1.00000
O23 O 0.20911 0.65715 0.92542 1.00000
O24 O 0.70911 0.34285 0.57458 1.00000
O25 O 0.91731 0.41584 0.77028 1.00000
O26 O 0.41731 0.58416 0.72972 1.00000
O27 O 0.08269 0.58416 0.22972 1.00000
O28 O 0.58269 0.41584 0.27028 1.00000
O29 O 0.42556 0.19178 0.22480 1.00000
O30 O 0.92556 0.80822 0.27520 1.00000
O31 O 0.57444 0.80822 0.77520 1.00000
O32 O 0.07444 0.19178 0.72480 1.00000
O33 O 0.70166 0.58489 0.75883 1.00000
O34 O 0.20166 0.41511 0.74117 1.00000
O35 O 0.29834 0.41511 0.24117 1.00000
O36 O 0.79834 0.58489 0.25883 1.00000
