ScRe4H8NO20
Alexandria ALEXAlex-ID: agm006232158 · Space group: P-4n2 (#118)
Basic Information
Formula
ScRe4H8NO20
Alex-ID
agm006232158
Elements
5
Sites
68
Space group
P-4n2 (#118)
Crystal system
tetragonal
Volume
938.70
ų
Cell a
12.3630
Å
Cell b
12.3630
Å
Cell c
6.1416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ScRe4H8NO20
Sc
2.00 · 2.9%
Re
8.00 · 11.8%
H
16.00 · 23.5%
N
2.00 · 2.9%
O
40.00 · 58.8%
Energy & Stability
Energy above hull
0.1738
eV/atom
Formation energy
-1.7271
eV/atom
Corrected total energy
-495.7571
eV
Raw total energy
-467.6654
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.0322
Total magnetisation
3.4822
μB
Additional Information
Prototype ID
ABC4D8E20_3_spg118
Decomposition
ReH3O5 Re2N2O7 ReO3 Sc2O3 NO2
Computed at
2024-11-05 19:27:06
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: agm006232158).
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 agm006232158
data_agm006232158
_cell_length_a 12.36298
_cell_length_b 12.36298
_cell_length_c 6.14160
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 938.70287
_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 0.50000 0.00000 0.25000 1.00000
Sc2 Sc 0.00000 0.50000 0.75000 1.00000
Re1 Re 0.40923 0.27651 0.97969 1.00000
Re2 Re 0.90923 0.22349 0.47969 1.00000
Re3 Re 0.27651 0.59077 0.02031 1.00000
Re4 Re 0.77651 0.90923 0.52031 1.00000
Re5 Re 0.59077 0.72349 0.97969 1.00000
Re6 Re 0.09077 0.77651 0.47969 1.00000
Re7 Re 0.72349 0.40923 0.02031 1.00000
Re8 Re 0.22349 0.09077 0.52031 1.00000
H1 H 0.51480 0.18892 0.52947 1.00000
H2 H 0.01480 0.31108 0.02947 1.00000
H3 H 0.18892 0.48520 0.47053 1.00000
H4 H 0.68892 0.01480 0.97053 1.00000
H5 H 0.48520 0.81108 0.52947 1.00000
H6 H 0.98520 0.68892 0.02947 1.00000
H7 H 0.81108 0.51480 0.47053 1.00000
H8 H 0.31108 0.98520 0.97053 1.00000
H9 H 0.63635 0.15690 0.46813 1.00000
H10 H 0.13635 0.34310 0.96813 1.00000
H11 H 0.15690 0.36365 0.53187 1.00000
H12 H 0.65690 0.13635 0.03187 1.00000
H13 H 0.36365 0.84310 0.46813 1.00000
H14 H 0.86365 0.65690 0.96813 1.00000
H15 H 0.84310 0.63635 0.53187 1.00000
H16 H 0.34310 0.86365 0.03187 1.00000
N1 N 0.50000 0.50000 0.50000 1.00000
N2 N 0.00000 0.00000 0.00000 1.00000
O1 O 0.43219 0.14151 0.06183 1.00000
O2 O 0.93219 0.35849 0.56183 1.00000
O3 O 0.14151 0.56781 0.93817 1.00000
O4 O 0.64151 0.93219 0.43817 1.00000
O5 O 0.56781 0.85849 0.06183 1.00000
O6 O 0.06781 0.64151 0.56183 1.00000
O7 O 0.85849 0.43219 0.93817 1.00000
O8 O 0.35849 0.06781 0.43817 1.00000
O9 O 0.27102 0.30573 0.00991 1.00000
O10 O 0.77102 0.19427 0.50991 1.00000
O11 O 0.30573 0.72898 0.99009 1.00000
O12 O 0.80573 0.77102 0.49009 1.00000
O13 O 0.72898 0.69427 0.00991 1.00000
O14 O 0.22898 0.80573 0.50991 1.00000
O15 O 0.69427 0.27102 0.99009 1.00000
O16 O 0.19427 0.22898 0.49009 1.00000
O17 O 0.44933 0.28615 0.70673 1.00000
O18 O 0.94933 0.21385 0.20673 1.00000
O19 O 0.28615 0.55067 0.29327 1.00000
O20 O 0.78615 0.94933 0.79327 1.00000
O21 O 0.55067 0.71385 0.70673 1.00000
O22 O 0.05067 0.78615 0.20673 1.00000
O23 O 0.71385 0.44933 0.29327 1.00000
O24 O 0.21385 0.05067 0.79327 1.00000
O25 O 0.48687 0.36123 0.14424 1.00000
O26 O 0.98687 0.13877 0.64424 1.00000
O27 O 0.36123 0.51313 0.85576 1.00000
O28 O 0.86123 0.98687 0.35576 1.00000
O29 O 0.51313 0.63877 0.14424 1.00000
O30 O 0.01313 0.86123 0.64424 1.00000
O31 O 0.63877 0.48687 0.85576 1.00000
O32 O 0.13877 0.01313 0.35576 1.00000
O33 O 0.55962 0.13552 0.45069 1.00000
O34 O 0.05962 0.36448 0.95069 1.00000
O35 O 0.13552 0.44038 0.54931 1.00000
O36 O 0.63552 0.05962 0.04931 1.00000
O37 O 0.44038 0.86448 0.45069 1.00000
O38 O 0.94038 0.63552 0.95069 1.00000
O39 O 0.86448 0.55962 0.54931 1.00000
O40 O 0.36448 0.94038 0.04931 1.00000
