ZrSnH4NF7
Alexandria ALEXAlex-ID: agm005235326 · Space group: Pmna (#53)
Basic Information
Formula
ZrSnH4NF7
Alex-ID
agm005235326
Elements
5
Sites
56
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
668.39
ų
Cell a
8.5809
Å
Cell b
6.1606
Å
Cell c
12.6437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZrSnH4NF7
Zr
4.00 · 7.1%
Sn
4.00 · 7.1%
H
16.00 · 28.6%
N
4.00 · 7.1%
F
28.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.5232
eV/atom
Corrected total energy
-314.9229
eV
Raw total energy
-314.9229
eV
Electronic Structure
Indirect band gap
3.9551
eV
Direct band gap
4.1175
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD4E7_5_spg53
Decomposition
ZrSnH4NF7
Computed at
2024-10-05 03:06:07
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: agm005235326).
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 agm005235326
data_agm005235326
_cell_length_a 8.58089
_cell_length_b 6.16062
_cell_length_c 12.64369
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 668.39101
_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 0.00000 0.24941 0.91724 1.00000
Zr2 Zr 0.00000 0.75059 0.08276 1.00000
Zr3 Zr 0.50000 0.24941 0.58276 1.00000
Zr4 Zr 0.50000 0.75059 0.41724 1.00000
Sn1 Sn 0.00000 0.23661 0.59216 1.00000
Sn2 Sn 0.00000 0.76339 0.40784 1.00000
Sn3 Sn 0.50000 0.23661 0.90784 1.00000
Sn4 Sn 0.50000 0.76339 0.09216 1.00000
H1 H 0.15779 0.67193 0.77683 1.00000
H2 H 0.15779 0.32807 0.22317 1.00000
H3 H 0.34221 0.67193 0.72317 1.00000
H4 H 0.34221 0.32807 0.27683 1.00000
H5 H 0.84221 0.32807 0.22317 1.00000
H6 H 0.84221 0.67193 0.77683 1.00000
H7 H 0.65779 0.32807 0.27683 1.00000
H8 H 0.65779 0.67193 0.72317 1.00000
H9 H 0.21151 0.86469 0.68961 1.00000
H10 H 0.21151 0.13531 0.31039 1.00000
H11 H 0.28849 0.86469 0.81039 1.00000
H12 H 0.28849 0.13531 0.18961 1.00000
H13 H 0.78849 0.13531 0.31039 1.00000
H14 H 0.78849 0.86469 0.68961 1.00000
H15 H 0.71151 0.13531 0.18961 1.00000
H16 H 0.71151 0.86469 0.81039 1.00000
N1 N 0.25000 0.76659 0.75000 1.00000
N2 N 0.25000 0.23341 0.25000 1.00000
N3 N 0.75000 0.23341 0.25000 1.00000
N4 N 0.75000 0.76659 0.75000 1.00000
F1 F 0.14023 0.50000 0.00000 1.00000
F2 F 0.35977 0.50000 0.50000 1.00000
F3 F 0.85977 0.50000 0.00000 1.00000
F4 F 0.64023 0.50000 0.50000 1.00000
F5 F 0.00000 0.12368 0.07197 1.00000
F6 F 0.00000 0.87632 0.92803 1.00000
F7 F 0.50000 0.12368 0.42803 1.00000
F8 F 0.50000 0.87632 0.57197 1.00000
F9 F 0.00000 0.50353 0.80832 1.00000
F10 F 0.00000 0.49647 0.19168 1.00000
F11 F 0.50000 0.50353 0.69168 1.00000
F12 F 0.50000 0.49647 0.30832 1.00000
F13 F 0.00000 0.11107 0.76118 1.00000
F14 F 0.00000 0.88893 0.23882 1.00000
F15 F 0.50000 0.11107 0.73882 1.00000
F16 F 0.50000 0.88893 0.26118 1.00000
F17 F 0.23280 0.16145 0.89520 1.00000
F18 F 0.23280 0.83855 0.10480 1.00000
F19 F 0.26720 0.16145 0.60480 1.00000
F20 F 0.26720 0.83855 0.39520 1.00000
F21 F 0.76720 0.83855 0.10480 1.00000
F22 F 0.76720 0.16145 0.89520 1.00000
F23 F 0.73280 0.83855 0.39520 1.00000
F24 F 0.73280 0.16145 0.60480 1.00000
F25 F 0.00000 0.88650 0.58520 1.00000
F26 F 0.00000 0.11350 0.41480 1.00000
F27 F 0.50000 0.88650 0.91480 1.00000
F28 F 0.50000 0.11350 0.08520 1.00000
