K2SrHfH16(CO3)8
Alexandria ALEXAlex-ID: agm006306334 · Space group: I-4 (#82)
Basic Information
Formula
K2SrHfH16(CO3)8
Alex-ID
agm006306334
Elements
6
Sites
52
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
613.78
ų
Cell a
9.4176
Å
Cell b
9.4176
Å
Cell c
9.4176
Å
α angle
102.97
°
β angle
102.97
°
γ angle
123.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2SrHfH16(CO3)8
K
2.00 · 3.8%
Sr
1.00 · 1.9%
Hf
1.00 · 1.9%
H
16.00 · 30.8%
C
8.00 · 15.4%
O
24.00 · 46.2%
Energy & Stability
Energy above hull
0.0424
eV/atom
Formation energy
-1.7593
eV/atom
Corrected total energy
-349.9527
eV
Raw total energy
-333.0978
eV
Electronic Structure
Indirect band gap
3.2170
eV
Direct band gap
3.2362
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D8E16F24_0_spg82
Decomposition
Hf(CO3)2 KHCO3 SrCO3 H2O C CO2
Computed at
2024-07-09 14:28:23.756276
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: agm006306334).
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 agm006306334
data_agm006306334
_cell_length_a 9.41762
_cell_length_b 9.41762
_cell_length_c 9.41762
_cell_angle_alpha 102.96894
_cell_angle_beta 102.96894
_cell_angle_gamma 123.44623
_cell_volume 613.77817
_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 0.50000 0.50000 0.00000 1.00000
K2 K 0.75000 0.25000 0.50000 1.00000
Sr1 Sr 0.25000 0.75000 0.50000 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
H1 H 0.56699 0.22449 0.85665 1.00000
H2 H 0.36784 0.71034 0.14335 1.00000
H3 H 0.77551 0.63216 0.34250 1.00000
H4 H 0.28966 0.43301 0.65750 1.00000
H5 H 0.78977 0.37142 0.92983 1.00000
H6 H 0.44159 0.85994 0.07017 1.00000
H7 H 0.62858 0.55841 0.41836 1.00000
H8 H 0.14006 0.21023 0.58164 1.00000
H9 H 0.11188 0.54215 0.91823 1.00000
H10 H 0.62392 0.19365 0.08177 1.00000
H11 H 0.45785 0.37608 0.56973 1.00000
H12 H 0.80635 0.88812 0.43027 1.00000
H13 H 0.97675 0.32180 0.85140 1.00000
H14 H 0.47040 0.12535 0.14860 1.00000
H15 H 0.67820 0.52960 0.65495 1.00000
H16 H 0.87465 0.02325 0.34505 1.00000
C1 C 0.20140 0.98184 0.78917 1.00000
C2 C 0.19267 0.41222 0.21083 1.00000
C3 C 0.01816 0.80733 0.21955 1.00000
C4 C 0.58778 0.79860 0.78045 1.00000
C5 C 0.02987 0.77506 0.73340 1.00000
C6 C 0.04166 0.29647 0.26660 1.00000
C7 C 0.22494 0.95834 0.25481 1.00000
C8 C 0.70353 0.97013 0.74519 1.00000
O1 O 0.21024 0.09986 0.89776 1.00000
O2 O 0.20211 0.31249 0.10224 1.00000
O3 O 0.90014 0.79789 0.11038 1.00000
O4 O 0.68751 0.78976 0.88962 1.00000
O5 O 0.92674 0.75515 0.81047 1.00000
O6 O 0.94468 0.11627 0.18953 1.00000
O7 O 0.24485 0.05532 0.17159 1.00000
O8 O 0.88373 0.07326 0.82841 1.00000
O9 O 0.31618 0.01930 0.72854 1.00000
O10 O 0.29076 0.58764 0.27146 1.00000
O11 O 0.98070 0.70924 0.29688 1.00000
O12 O 0.41236 0.68382 0.70312 1.00000
O13 O 0.00120 0.64740 0.62387 1.00000
O14 O 0.02353 0.37733 0.37613 1.00000
O15 O 0.35260 0.97647 0.35380 1.00000
O16 O 0.62267 0.99880 0.64620 1.00000
O17 O 0.68119 0.32402 0.95776 1.00000
O18 O 0.36626 0.72343 0.04224 1.00000
O19 O 0.67598 0.63374 0.35717 1.00000
O20 O 0.27657 0.31881 0.64283 1.00000
O21 O 0.97707 0.42789 0.85987 1.00000
O22 O 0.56802 0.11720 0.14013 1.00000
O23 O 0.57211 0.43198 0.54917 1.00000
O24 O 0.88280 0.02293 0.45083 1.00000
