Ba10Hf8VRhO30
Alexandria ALEXAlex-ID: agm010876833 · Space group: I4/mmm (#139)
Basic Information
Formula
Ba10Hf8VRhO30
Alex-ID
agm010876833
Elements
5
Sites
50
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
725.76
ų
Cell a
21.2282
Å
Cell b
21.2282
Å
Cell c
5.9050
Å
α angle
82.01
°
β angle
82.01
°
γ angle
15.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba10Hf8VRhO30
Ba
10.00 · 20.0%
Hf
8.00 · 16.0%
V
1.00 · 2.0%
Rh
1.00 · 2.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0377
eV/atom
Formation energy
-3.5087
eV/atom
Corrected total energy
-439.5055
eV
Raw total energy
-416.7548
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.8523
Total magnetisation
0.3320
μB
Additional Information
Prototype ID
ABC8D10E30_0_spg139
Decomposition
Ba3(RhO2)16 Ba9(RhO3)8 BaHfO3 Ba3V2O8 Rh
Computed at
2024-07-04 18:04:38.818637
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: agm010876833).
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 agm010876833
data_agm010876833
_cell_length_a 21.22825
_cell_length_b 21.22824
_cell_length_c 5.90504
_cell_angle_alpha 82.00519
_cell_angle_beta 82.00506
_cell_angle_gamma 15.98975
_cell_volume 725.75733
_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
Ba1 Ba 0.85140 0.85140 0.64860 1.00000
Ba2 Ba 0.45295 0.45295 0.04705 1.00000
Ba3 Ba 0.04705 0.04705 0.45295 1.00000
Ba4 Ba 0.64860 0.64860 0.85140 1.00000
Ba5 Ba 0.25000 0.25000 0.25000 1.00000
Ba6 Ba 0.95295 0.95295 0.54705 1.00000
Ba7 Ba 0.54705 0.54705 0.95295 1.00000
Ba8 Ba 0.14860 0.14860 0.35140 1.00000
Ba9 Ba 0.75000 0.75000 0.75000 1.00000
Ba10 Ba 0.35140 0.35140 0.14860 1.00000
Hf1 Hf 0.09795 0.09795 0.90205 1.00000
Hf2 Hf 0.69949 0.69949 0.30051 1.00000
Hf3 Hf 0.30051 0.30051 0.69949 1.00000
Hf4 Hf 0.90205 0.90205 0.09795 1.00000
Hf5 Hf 0.59860 0.59860 0.40140 1.00000
Hf6 Hf 0.19927 0.19927 0.80073 1.00000
Hf7 Hf 0.80073 0.80073 0.19927 1.00000
Hf8 Hf 0.40140 0.40140 0.59860 1.00000
V1 V 0.50000 0.50000 0.50000 1.00000
Rh1 Rh 0.00000 0.00000 0.00000 1.00000
O1 O 0.85130 0.85130 0.14870 1.00000
O2 O 0.45367 0.45367 0.54633 1.00000
O3 O 0.04880 0.04880 0.95120 1.00000
O4 O 0.64866 0.64866 0.35134 1.00000
O5 O 0.25000 0.25000 0.75000 1.00000
O6 O 0.15260 0.65075 0.84740 1.00000
O7 O 0.73759 0.26241 0.26241 1.00000
O8 O 0.34925 0.84740 0.65075 1.00000
O9 O 0.94932 0.44944 0.05068 1.00000
O10 O 0.55056 0.05068 0.44944 1.00000
O11 O 0.65073 0.15259 0.84741 1.00000
O12 O 0.26237 0.73763 0.26237 1.00000
O13 O 0.84741 0.34927 0.65073 1.00000
O14 O 0.44944 0.94933 0.05067 1.00000
O15 O 0.05067 0.55056 0.44944 1.00000
O16 O 0.95120 0.95120 0.04880 1.00000
O17 O 0.54633 0.54633 0.45367 1.00000
O18 O 0.14870 0.14870 0.85130 1.00000
O19 O 0.75000 0.75000 0.25000 1.00000
O20 O 0.35134 0.35134 0.64866 1.00000
O21 O 0.65075 0.15260 0.34925 1.00000
O22 O 0.26241 0.73759 0.73759 1.00000
O23 O 0.84740 0.34925 0.15260 1.00000
O24 O 0.44944 0.94932 0.55056 1.00000
O25 O 0.05068 0.55056 0.94932 1.00000
O26 O 0.15259 0.65073 0.34927 1.00000
O27 O 0.73763 0.26237 0.73763 1.00000
O28 O 0.34927 0.84741 0.15259 1.00000
O29 O 0.94933 0.44944 0.55056 1.00000
O30 O 0.55056 0.05067 0.94933 1.00000
