Zr4N3OF5
Alexandria ALEXAlex-ID: agm003273687 · Space group: P2_1/c (#14)
Basic Information
Formula
Zr4N3OF5
Alex-ID
agm003273687
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
616.99
ų
Cell a
5.2045
Å
Cell b
5.4349
Å
Cell c
21.8129
Å
α angle
90.00
°
β angle
90.43
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr4N3OF5
Zr
16.00 · 30.8%
N
12.00 · 23.1%
O
4.00 · 7.7%
F
20.00 · 38.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.1483
eV/atom
Corrected total energy
-444.1559
eV
Raw total energy
-441.3467
eV
Electronic Structure
Indirect band gap
2.3033
eV
Direct band gap
2.4340
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C4D5_2_spg14
Decomposition
Zr4N3OF5
Computed at
2022-02-09 10:30:20.909195
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: agm003273687).
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 agm003273687
data_agm003273687
_cell_length_a 5.20453
_cell_length_b 5.43493
_cell_length_c 21.81289
_cell_angle_alpha 90.00000
_cell_angle_beta 90.42531
_cell_angle_gamma 90.00000
_cell_volume 616.98807
_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
Zr1 Zr 0.18574 0.71183 0.12793 1.00000
Zr2 Zr 0.81426 0.28817 0.87207 1.00000
Zr3 Zr 0.81426 0.21183 0.37207 1.00000
Zr4 Zr 0.18574 0.78817 0.62793 1.00000
Zr5 Zr 0.18915 0.26666 0.25007 1.00000
Zr6 Zr 0.81085 0.73334 0.74993 1.00000
Zr7 Zr 0.81085 0.76666 0.24993 1.00000
Zr8 Zr 0.18915 0.23334 0.75007 1.00000
Zr9 Zr 0.19855 0.71909 0.37179 1.00000
Zr10 Zr 0.80145 0.28091 0.62821 1.00000
Zr11 Zr 0.80145 0.21909 0.12821 1.00000
Zr12 Zr 0.19855 0.78091 0.87179 1.00000
Zr13 Zr 0.80292 0.73206 0.99926 1.00000
Zr14 Zr 0.19708 0.26794 0.00074 1.00000
Zr15 Zr 0.19708 0.23206 0.50074 1.00000
Zr16 Zr 0.80292 0.76794 0.49926 1.00000
N1 N 0.02869 0.96410 0.43785 1.00000
N2 N 0.97131 0.03590 0.56215 1.00000
N3 N 0.97131 0.46410 0.06215 1.00000
N4 N 0.02869 0.53590 0.93785 1.00000
N5 N 0.03926 0.50384 0.68566 1.00000
N6 N 0.96074 0.49616 0.31434 1.00000
N7 N 0.96074 0.00384 0.81434 1.00000
N8 N 0.03926 0.99616 0.18566 1.00000
N9 N 0.04251 0.99538 0.31229 1.00000
N10 N 0.95749 0.00462 0.68771 1.00000
N11 N 0.95749 0.49538 0.18771 1.00000
N12 N 0.04251 0.50462 0.81229 1.00000
O1 O 0.98645 0.46417 0.43978 1.00000
O2 O 0.01355 0.53583 0.56022 1.00000
O3 O 0.01355 0.96417 0.06022 1.00000
O4 O 0.98645 0.03583 0.93978 1.00000
F1 F 0.42533 0.62212 0.25140 1.00000
F2 F 0.57467 0.37788 0.74860 1.00000
F3 F 0.57467 0.12212 0.24860 1.00000
F4 F 0.42533 0.87788 0.75140 1.00000
F5 F 0.45251 0.62061 0.04771 1.00000
F6 F 0.54749 0.37939 0.95229 1.00000
F7 F 0.54749 0.12061 0.45229 1.00000
F8 F 0.45251 0.87939 0.54771 1.00000
F9 F 0.47739 0.62510 0.44857 1.00000
F10 F 0.52261 0.37490 0.55143 1.00000
F11 F 0.52261 0.12510 0.05143 1.00000
F12 F 0.47739 0.87490 0.94857 1.00000
F13 F 0.56327 0.86255 0.14938 1.00000
F14 F 0.43673 0.13745 0.85062 1.00000
F15 F 0.43673 0.36255 0.35062 1.00000
F16 F 0.56327 0.63745 0.64938 1.00000
F17 F 0.56820 0.87371 0.34861 1.00000
F18 F 0.43180 0.12629 0.65139 1.00000
F19 F 0.43180 0.37371 0.15139 1.00000
F20 F 0.56820 0.62629 0.84861 1.00000
