Sc3H20N5F14
Alexandria ALEXAlex-ID: agm005245032 · Space group: I4_1/a (#88)
Basic Information
Formula
Sc3H20N5F14
Alex-ID
agm005245032
Elements
4
Sites
84
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
849.12
ų
Cell a
8.1036
Å
Cell b
8.1036
Å
Cell c
14.1431
Å
α angle
106.65
°
β angle
106.65
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sc3H20N5F14
Sc
6.00 · 7.1%
H
40.00 · 47.6%
N
10.00 · 11.9%
F
28.00 · 33.3%
Energy & Stability
Energy above hull
0.0011
eV/atom
Formation energy
-2.0736
eV/atom
Corrected total energy
-461.0603
eV
Raw total energy
-461.0603
eV
Electronic Structure
Indirect band gap
6.3206
eV
Direct band gap
6.3507
eV
DOS at Fermi level
0.0000
Total magnetisation
0.7475
μB
Additional Information
Prototype ID
A3B5C14D20_0_spg88
Decomposition
H4NF ScH4NF4
Computed at
2024-10-19 13:38:47
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: agm005245032).
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 agm005245032
data_agm005245032
_cell_length_a 8.10362
_cell_length_b 8.10362
_cell_length_c 14.14310
_cell_angle_alpha 106.64772
_cell_angle_beta 106.64772
_cell_angle_gamma 90.00000
_cell_volume 849.11538
_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
Sc1 Sc 0.49982 0.99982 0.99964 1.00000
Sc2 Sc 0.75018 0.75018 0.50036 1.00000
Sc3 Sc 0.00018 0.50018 0.00036 1.00000
Sc4 Sc 0.24982 0.24982 0.49964 1.00000
Sc5 Sc 0.25000 0.75000 0.50000 1.00000
Sc6 Sc 0.00000 0.00000 0.00000 1.00000
H1 H 0.66706 0.26174 0.54508 1.00000
H2 H 0.87802 0.28334 0.54508 1.00000
H3 H 0.37198 0.46666 0.95492 1.00000
H4 H 0.58294 0.48826 0.95492 1.00000
H5 H 0.71666 0.33294 0.45492 1.00000
H6 H 0.73826 0.12198 0.45492 1.00000
H7 H 0.51174 0.62802 0.04508 1.00000
H8 H 0.53334 0.41706 0.04508 1.00000
H9 H 0.25826 0.23409 0.21146 1.00000
H10 H 0.95320 0.97737 0.21146 1.00000
H11 H 0.29680 0.77263 0.28854 1.00000
H12 H 0.99174 0.51591 0.28854 1.00000
H13 H 0.02263 0.74174 0.78854 1.00000
H14 H 0.76591 0.04680 0.78854 1.00000
H15 H 0.48409 0.70320 0.71146 1.00000
H16 H 0.22737 0.00826 0.71146 1.00000
H17 H 0.41627 0.38240 0.30234 1.00000
H18 H 0.88607 0.91994 0.30234 1.00000
H19 H 0.36393 0.83006 0.19766 1.00000
H20 H 0.83373 0.36760 0.19766 1.00000
H21 H 0.08006 0.58373 0.69766 1.00000
H22 H 0.61760 0.11393 0.69766 1.00000
H23 H 0.63240 0.63607 0.80234 1.00000
H24 H 0.16994 0.16627 0.80234 1.00000
H25 H 0.44420 0.28195 0.18644 1.00000
H26 H 0.74224 0.90449 0.18644 1.00000
H27 H 0.50776 0.84551 0.31356 1.00000
H28 H 0.80580 0.46805 0.31356 1.00000
H29 H 0.09551 0.55580 0.81356 1.00000
H30 H 0.71805 0.25776 0.81356 1.00000
H31 H 0.53195 0.49224 0.68644 1.00000
H32 H 0.15449 0.19420 0.68644 1.00000
H33 H 0.29801 0.42605 0.19186 1.00000
H34 H 0.89386 0.76581 0.19186 1.00000
H35 H 0.35614 0.98419 0.30814 1.00000
H36 H 0.95199 0.32395 0.30814 1.00000
H37 H 0.23419 0.70199 0.80814 1.00000
H38 H 0.57395 0.10614 0.80814 1.00000
H39 H 0.67605 0.64386 0.69186 1.00000
H40 H 0.01581 0.04801 0.69186 1.00000
N1 N 0.75000 0.25000 0.50000 1.00000
N2 N 0.50000 0.50000 0.00000 1.00000
N3 N 0.58111 0.62077 0.72472 1.00000
N4 N 0.14361 0.10395 0.72472 1.00000
N5 N 0.10639 0.64605 0.77528 1.00000
N6 N 0.66889 0.12923 0.77528 1.00000
N7 N 0.89605 0.41889 0.27528 1.00000
N8 N 0.37923 0.85639 0.27528 1.00000
N9 N 0.87077 0.89361 0.22472 1.00000
N10 N 0.35395 0.33111 0.22472 1.00000
F1 F 0.12956 0.42200 0.89137 1.00000
F2 F 0.76181 0.46937 0.89137 1.00000
F3 F 0.48819 0.28063 0.60863 1.00000
F4 F 0.12044 0.32800 0.60863 1.00000
F5 F 0.53063 0.87044 0.10863 1.00000
F6 F 0.57800 0.23819 0.10863 1.00000
F7 F 0.67200 0.51181 0.39137 1.00000
F8 F 0.71937 0.87956 0.39137 1.00000
F9 F 0.22951 0.54174 0.11069 1.00000
F10 F 0.88118 0.56895 0.11069 1.00000
F11 F 0.36882 0.18105 0.38931 1.00000
F12 F 0.02049 0.20826 0.38931 1.00000
F13 F 0.43105 0.77049 0.88931 1.00000
F14 F 0.45826 0.11882 0.88931 1.00000
F15 F 0.79174 0.63118 0.61069 1.00000
F16 F 0.81895 0.97951 0.61069 1.00000
F17 F 0.49748 0.78175 0.49604 1.00000
F18 F 0.99856 0.71429 0.49604 1.00000
F19 F 0.25144 0.03571 0.00396 1.00000
F20 F 0.75252 0.96825 0.00396 1.00000
F21 F 0.28571 0.50252 0.50396 1.00000
F22 F 0.21825 0.00144 0.50396 1.00000
F23 F 0.03175 0.74856 0.99604 1.00000
F24 F 0.96429 0.24748 0.99604 1.00000
F25 F 0.32815 0.82815 0.65630 1.00000
F26 F 0.92185 0.92185 0.84370 1.00000
F27 F 0.17185 0.67185 0.34370 1.00000
F28 F 0.07815 0.07815 0.15630 1.00000
