BePH4NO4
Alexandria ALEXAlex-ID: agm003249698 · Space group: Pna2_1 (#33)
Basic Information
Formula
BePH4NO4
Alex-ID
agm003249698
Elements
5
Sites
44
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
381.98
ų
Cell a
4.9817
Å
Cell b
8.7043
Å
Cell c
8.8090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BePH4NO4
Be
4.00 · 9.1%
H
16.00 · 36.4%
N
4.00 · 9.1%
O
16.00 · 36.4%
P
4.00 · 9.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.9130
eV/atom
Corrected total energy
-283.6945
eV
Raw total energy
-272.4579
eV
Electronic Structure
Indirect band gap
5.2456
eV
Direct band gap
5.2456
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD4E4_1_spg33
Decomposition
BePH4NO4
Computed at
2021-12-20 17:42:42.177002
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: agm003249698).
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 agm003249698
data_agm003249698
_cell_length_a 4.98166
_cell_length_b 8.70434
_cell_length_c 8.80904
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 381.97865
_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
Be1 Be 0.83371 0.09386 0.17343 1.00000
Be2 Be 0.33371 0.90614 0.82657 1.00000
Be3 Be 0.83371 0.40614 0.67343 1.00000
Be4 Be 0.33371 0.59386 0.32657 1.00000
H1 H 0.40933 0.12280 0.60068 1.00000
H2 H 0.90933 0.87720 0.39932 1.00000
H3 H 0.40933 0.37720 0.10068 1.00000
H4 H 0.90933 0.62280 0.89932 1.00000
H5 H 0.39651 0.12996 0.40357 1.00000
H6 H 0.89651 0.87004 0.59643 1.00000
H7 H 0.39651 0.37004 0.90357 1.00000
H8 H 0.89651 0.62996 0.09643 1.00000
H9 H 0.48547 0.28314 0.50634 1.00000
H10 H 0.98547 0.71686 0.49366 1.00000
H11 H 0.48547 0.21686 0.00634 1.00000
H12 H 0.98547 0.78314 0.99366 1.00000
H13 H 0.16334 0.22521 0.51204 1.00000
H14 H 0.66334 0.77479 0.48796 1.00000
H15 H 0.16334 0.27479 0.01204 1.00000
H16 H 0.66334 0.72521 0.98796 1.00000
N1 N 0.35976 0.18859 0.50502 1.00000
N2 N 0.85976 0.81141 0.49498 1.00000
N3 N 0.35976 0.31141 0.00502 1.00000
N4 N 0.85976 0.68859 0.99498 1.00000
O1 O 0.84011 0.11157 0.98890 1.00000
O2 O 0.34011 0.88843 0.01110 1.00000
O3 O 0.84011 0.38843 0.48890 1.00000
O4 O 0.34011 0.61157 0.51110 1.00000
O5 O 0.54757 0.03512 0.76533 1.00000
O6 O 0.04757 0.96488 0.23467 1.00000
O7 O 0.54757 0.46488 0.26533 1.00000
O8 O 0.04757 0.53512 0.73467 1.00000
O9 O 0.03299 0.95665 0.76850 1.00000
O10 O 0.53299 0.04335 0.23150 1.00000
O11 O 0.03299 0.54335 0.26850 1.00000
O12 O 0.53299 0.45665 0.73150 1.00000
O13 O 0.90942 0.23605 0.73614 1.00000
O14 O 0.40942 0.76395 0.26386 1.00000
O15 O 0.90942 0.26395 0.23614 1.00000
O16 O 0.40942 0.73605 0.76386 1.00000
P1 P 0.83380 0.08567 0.81596 1.00000
P2 P 0.33380 0.91433 0.18404 1.00000
P3 P 0.83380 0.41433 0.31596 1.00000
P4 P 0.33380 0.58567 0.68404 1.00000
