KSr8CeHf10O30
Alexandria ALEXAlex-ID: agm010874646 · Space group: P1 (#1)
Basic Information
Formula
KSr8CeHf10O30
Alex-ID
agm010874646
Elements
5
Sites
50
Space group
P1 (#1)
Crystal system
triclinic
Volume
696.49
ų
Cell a
5.8014
Å
Cell b
5.8244
Å
Cell c
20.6124
Å
α angle
89.96
°
β angle
89.91
°
γ angle
89.97
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KSr8CeHf10O30
K
1.00 · 2.0%
Sr
8.00 · 16.0%
Ce
1.00 · 2.0%
Hf
10.00 · 20.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0126
eV/atom
Formation energy
-3.7724
eV/atom
Corrected total energy
-457.4519
eV
Raw total energy
-436.3832
eV
Electronic Structure
Indirect band gap
0.0229
eV
Direct band gap
0.0404
eV
DOS at Fermi level
7.1454
Total magnetisation
1.0001
μB
Additional Information
Prototype ID
ABC8D10E30_2_spg123
Decomposition
K4Hf5O12 SrHfO3 Ce6HfO12 Ce2Hf2O7 K
Computed at
2024-09-21 09:48:50.822873
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: agm010874646).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010874646
data_agm010874646
_cell_length_a 5.80141
_cell_length_b 5.82443
_cell_length_c 20.61235
_cell_angle_alpha 89.95892
_cell_angle_beta 89.90926
_cell_angle_gamma 89.97448
_cell_volume 696.48795
_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 0.00218 0.99808 0.99948 1.00000
Sr1 Sr 0.00150 0.98140 0.20078 1.00000
Sr2 Sr 0.50859 0.47442 0.19844 1.00000
Sr3 Sr 0.49582 0.52488 0.39982 1.00000
Sr4 Sr 0.50482 0.47388 0.59984 1.00000
Sr5 Sr 0.50151 0.51521 0.80142 1.00000
Sr6 Sr 0.00640 0.02543 0.39990 1.00000
Sr7 Sr 0.99418 0.97491 0.59983 1.00000
Sr8 Sr 0.99513 0.02148 0.79825 1.00000
Ce1 Ce 0.54583 0.45355 0.99945 1.00000
Hf1 Hf 0.50039 0.99982 0.49989 1.00000
Hf2 Hf 0.50354 0.00073 0.30064 1.00000
Hf3 Hf 0.49838 0.99597 0.89944 1.00000
Hf4 Hf 0.49575 0.99769 0.69924 1.00000
Hf5 Hf 0.49805 0.99328 0.10069 1.00000
Hf6 Hf 0.00048 0.50075 0.30068 1.00000
Hf7 Hf 0.00011 0.50005 0.49987 1.00000
Hf8 Hf 0.99697 0.50454 0.89917 1.00000
Hf9 Hf 0.01350 0.49903 0.10067 1.00000
Hf10 Hf 0.00134 0.49978 0.69915 1.00000
O1 O 0.56695 0.98180 0.40040 1.00000
O2 O 0.54978 0.97934 0.79944 1.00000
O3 O 0.28390 0.28257 0.31442 1.00000
O4 O 0.28209 0.28174 0.48540 1.00000
O5 O 0.28368 0.28452 0.71374 1.00000
O6 O 0.28867 0.29697 0.89761 1.00000
O7 O 0.31289 0.31144 0.09081 1.00000
O8 O 0.93394 0.48980 0.40047 1.00000
O9 O 0.78656 0.21547 0.28921 1.00000
O10 O 0.05505 0.50382 0.20091 1.00000
O11 O 0.78194 0.21820 0.51350 1.00000
O12 O 0.78275 0.21531 0.68827 1.00000
O13 O 0.78498 0.22075 0.11045 1.00000
O14 O 0.94786 0.49645 0.79939 1.00000
O15 O 0.96691 0.49254 0.00031 1.00000
O16 O 0.77253 0.22230 0.90018 1.00000
O17 O 0.06562 0.50993 0.59969 1.00000
O18 O 0.71787 0.71696 0.28615 1.00000
O19 O 0.71856 0.71850 0.51491 1.00000
O20 O 0.71407 0.71515 0.68646 1.00000
O21 O 0.68362 0.69300 0.90914 1.00000
O22 O 0.70753 0.70645 0.10388 1.00000
O23 O 0.21803 0.78389 0.31275 1.00000
O24 O 0.21823 0.78213 0.48674 1.00000
O25 O 0.20993 0.78783 0.71026 1.00000
O26 O 0.20183 0.79299 0.88950 1.00000
O27 O 0.44743 0.02171 0.20066 1.00000
O28 O 0.43431 0.01823 0.59969 1.00000
O29 O 0.20972 0.79470 0.09890 1.00000
O30 O 0.50830 0.03064 0.00012 1.00000
