YHfTaSb2O9
Alexandria ALEXAlex-ID: agm010930873 · Space group: P-1 (#2)
Basic Information
Formula
YHfTaSb2O9
Alex-ID
agm010930873
Elements
5
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
820.12
ų
Cell a
5.3349
Å
Cell b
5.6528
Å
Cell c
27.2904
Å
α angle
85.21
°
β angle
90.01
°
γ angle
89.88
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
YHfTaSb2O9
Y
4.00 · 7.1%
Hf
4.00 · 7.1%
Ta
4.00 · 7.1%
Sb
8.00 · 14.3%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0228
eV/atom
Formation energy
-3.0621
eV/atom
Corrected total energy
-496.0287
eV
Raw total energy
-470.7463
eV
Electronic Structure
Indirect band gap
3.1800
eV
Direct band gap
3.1800
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E9_5_spg55
Decomposition
YTaO4 Sb2O3 HfO2
Computed at
2024-12-24 21:25:40
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: agm010930873).
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 agm010930873
data_agm010930873
_cell_length_a 5.33486
_cell_length_b 5.65281
_cell_length_c 27.29043
_cell_angle_alpha 85.20691
_cell_angle_beta 90.01078
_cell_angle_gamma 89.88184
_cell_volume 820.11718
_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
Y1 Y 0.51627 0.45090 0.74962 1.00000
Y2 Y 0.96348 0.04935 0.25038 1.00000
Y3 Y 0.03652 0.95065 0.74962 1.00000
Y4 Y 0.48373 0.54910 0.25038 1.00000
Hf1 Hf 0.52751 0.97562 0.82943 1.00000
Hf2 Hf 0.47308 0.95921 0.33020 1.00000
Hf3 Hf 0.52692 0.04079 0.66980 1.00000
Hf4 Hf 0.47249 0.02438 0.17057 1.00000
Ta1 Ta 0.97526 0.45644 0.32958 1.00000
Ta2 Ta 0.02474 0.54356 0.67042 1.00000
Ta3 Ta 0.97405 0.52145 0.17096 1.00000
Ta4 Ta 0.02595 0.47855 0.82904 1.00000
Sb1 Sb 0.44760 0.34758 0.94578 1.00000
Sb2 Sb 0.90764 0.85960 0.44162 1.00000
Sb3 Sb 0.90505 0.14030 0.05868 1.00000
Sb4 Sb 0.09495 0.85970 0.94132 1.00000
Sb5 Sb 0.55495 0.34934 0.44534 1.00000
Sb6 Sb 0.44505 0.65066 0.55466 1.00000
Sb7 Sb 0.55240 0.65242 0.05422 1.00000
Sb8 Sb 0.09236 0.14040 0.55838 1.00000
O1 O 0.31995 0.70222 0.80211 1.00000
O2 O 0.68989 0.37702 0.01804 1.00000
O3 O 0.07375 0.44875 0.25077 1.00000
O4 O 0.20905 0.12367 0.98205 1.00000
O5 O 0.72038 0.36480 0.66758 1.00000
O6 O 0.68005 0.29778 0.19789 1.00000
O7 O 0.14853 0.14545 0.33211 1.00000
O8 O 0.79095 0.87633 0.01795 1.00000
O9 O 0.27962 0.63520 0.33242 1.00000
O10 O 0.85265 0.45494 0.39434 1.00000
O11 O 0.14438 0.44426 0.89393 1.00000
O12 O 0.77052 0.74462 0.30311 1.00000
O13 O 0.37273 0.94822 0.25063 1.00000
O14 O 0.31984 0.74369 0.69704 1.00000
O15 O 0.27934 0.70198 0.16894 1.00000
O16 O 0.31011 0.62298 0.98196 1.00000
O17 O 0.39485 0.94535 0.89707 1.00000
O18 O 0.76994 0.78585 0.19767 1.00000
O19 O 0.68016 0.25631 0.30296 1.00000
O20 O 0.60904 0.95665 0.39771 1.00000
O21 O 0.68701 0.62641 0.48173 1.00000
O22 O 0.20286 0.87215 0.51819 1.00000
O23 O 0.23006 0.21415 0.80233 1.00000
O24 O 0.85562 0.55574 0.10607 1.00000
O25 O 0.14735 0.54506 0.60566 1.00000
O26 O 0.62727 0.05178 0.74937 1.00000
O27 O 0.60515 0.05465 0.10293 1.00000
O28 O 0.72066 0.29802 0.83106 1.00000
O29 O 0.39096 0.04335 0.60229 1.00000
O30 O 0.22948 0.25538 0.69689 1.00000
O31 O 0.92625 0.55125 0.74923 1.00000
O32 O 0.85147 0.85455 0.66789 1.00000
O33 O 0.14752 0.21193 0.16942 1.00000
O34 O 0.85248 0.78807 0.83058 1.00000
O35 O 0.79714 0.12785 0.48181 1.00000
O36 O 0.31299 0.37359 0.51827 1.00000
