K2SmH8N5O19
Alexandria ALEXAlex-ID: agm006304593 · Space group: Cc (#9)
Basic Information
Formula
K2SmH8N5O19
Alex-ID
agm006304593
Elements
5
Sites
70
Space group
Cc (#9)
Crystal system
monoclinic
Volume
856.10
ų
Cell a
7.0397
Å
Cell b
7.0397
Å
Cell c
18.0057
Å
α angle
81.14
°
β angle
98.86
°
γ angle
101.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2SmH8N5O19
K
4.00 · 5.7%
Sm
2.00 · 2.9%
H
16.00 · 22.9%
N
10.00 · 14.3%
O
38.00 · 54.3%
Energy & Stability
Energy above hull
0.0104
eV/atom
Formation energy
-1.4734
eV/atom
Corrected total energy
-436.7635
eV
Raw total energy
-410.0764
eV
Electronic Structure
Indirect band gap
3.5013
eV
Direct band gap
3.5134
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5D8E19_0_spg9
Decomposition
K2SmH4N5O17 H2O
Computed at
2025-02-02 06:37:56
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: agm006304593).
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 agm006304593
data_agm006304593
_cell_length_a 7.03967
_cell_length_b 7.03967
_cell_length_c 18.00572
_cell_angle_alpha 81.14027
_cell_angle_beta 98.85973
_cell_angle_gamma 101.79101
_cell_volume 856.10343
_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
K1 K 0.86237 0.92435 0.37011 1.00000
K2 K 0.07565 0.13763 0.87011 1.00000
K3 K 0.44255 0.32860 0.41765 1.00000
K4 K 0.67140 0.55745 0.91765 1.00000
Sm1 Sm 0.19041 0.69464 0.60206 1.00000
Sm2 Sm 0.30536 0.80959 0.10206 1.00000
H1 H 0.82361 0.89953 0.57420 1.00000
H2 H 0.10047 0.17639 0.07420 1.00000
H3 H 0.00142 0.06735 0.55570 1.00000
H4 H 0.93265 0.99858 0.05570 1.00000
H5 H 0.38855 0.32931 0.63002 1.00000
H6 H 0.67069 0.61145 0.13002 1.00000
H7 H 0.56858 0.50000 0.64148 1.00000
H8 H 0.50000 0.43142 0.14148 1.00000
H9 H 0.50554 0.22923 0.82320 1.00000
H10 H 0.77077 0.49446 0.32320 1.00000
H11 H 0.42795 0.38547 0.76161 1.00000
H12 H 0.61453 0.57205 0.26161 1.00000
H13 H 0.89241 0.82416 0.76984 1.00000
H14 H 0.17584 0.10759 0.26984 1.00000
H15 H 0.67202 0.83260 0.77281 1.00000
H16 H 0.16740 0.32798 0.27281 1.00000
N1 N 0.52552 0.04916 0.59512 1.00000
N2 N 0.95084 0.47448 0.09512 1.00000
N3 N 0.57800 0.09706 0.19810 1.00000
N4 N 0.90294 0.42200 0.69810 1.00000
N5 N 0.17881 0.62570 0.95154 1.00000
N6 N 0.37430 0.82119 0.45154 1.00000
N7 N 0.17201 0.72441 0.25953 1.00000
N8 N 0.27559 0.82799 0.75953 1.00000
N9 N 0.58750 0.04140 0.98844 1.00000
N10 N 0.95860 0.41250 0.48844 1.00000
O1 O 0.64373 0.19771 0.57519 1.00000
O2 O 0.80229 0.35627 0.07519 1.00000
O3 O 0.12330 0.43970 0.09654 1.00000
O4 O 0.56030 0.87670 0.59654 1.00000
O5 O 0.93946 0.64062 0.11352 1.00000
O6 O 0.35938 0.06054 0.61352 1.00000
O7 O 0.68402 0.20264 0.24298 1.00000
O8 O 0.79736 0.31598 0.74298 1.00000
O9 O 0.58308 0.91511 0.20304 1.00000
O10 O 0.08489 0.41692 0.70304 1.00000
O11 O 0.45632 0.16316 0.14439 1.00000
O12 O 0.83684 0.54368 0.64439 1.00000
O13 O 0.10226 0.51800 0.90219 1.00000
O14 O 0.48200 0.89774 0.40219 1.00000
O15 O 0.07947 0.73449 0.97466 1.00000
O16 O 0.26551 0.92053 0.47466 1.00000
O17 O 0.35447 0.63173 0.98272 1.00000
O18 O 0.36827 0.64553 0.48272 1.00000
O19 O 0.10365 0.68735 0.32074 1.00000
O20 O 0.31265 0.89635 0.82074 1.00000
O21 O 0.17729 0.89184 0.21875 1.00000
O22 O 0.10816 0.82271 0.71875 1.00000
O23 O 0.23983 0.59774 0.23256 1.00000
O24 O 0.40226 0.76017 0.73256 1.00000
O25 O 0.68850 0.12804 0.93788 1.00000
O26 O 0.87196 0.31150 0.43788 1.00000
O27 O 0.41083 0.06089 0.98723 1.00000
O28 O 0.93911 0.58917 0.48723 1.00000
O29 O 0.65662 0.92824 0.04421 1.00000
O30 O 0.07176 0.34338 0.54421 1.00000
O31 O 0.95514 0.92450 0.55815 1.00000
O32 O 0.07550 0.04486 0.05815 1.00000
O33 O 0.42641 0.46218 0.64507 1.00000
O34 O 0.53782 0.57359 0.14507 1.00000
O35 O 0.43488 0.33760 0.81598 1.00000
O36 O 0.66240 0.56512 0.31598 1.00000
O37 O 0.80029 0.83744 0.80381 1.00000
O38 O 0.16256 0.19971 0.30381 1.00000
