Pr4Hf6Bi2O21
Alexandria ALEXAlex-ID: agm009628056 · Space group: P1 (#1)
Basic Information
Formula
Pr4Hf6Bi2O21
Alex-ID
agm009628056
Elements
4
Sites
66
Space group
P1 (#1)
Crystal system
triclinic
Volume
945.90
ų
Cell a
7.5917
Å
Cell b
7.6833
Å
Cell c
17.0553
Å
α angle
102.97
°
β angle
102.30
°
γ angle
90.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr4Hf6Bi2O21
Pr
8.00 · 12.1%
Hf
12.00 · 18.2%
Bi
4.00 · 6.1%
O
42.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.6316
eV/atom
Corrected total energy
-621.1296
eV
Raw total energy
-591.6334
eV
Electronic Structure
Indirect band gap
3.7006
eV
Direct band gap
3.7374
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C6D21_5_spg1
Decomposition
Pr4Hf6Bi2O21
Computed at
2024-07-25 22:25:31.329804
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: agm009628056).
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 agm009628056
data_agm009628056
_cell_length_a 7.59169
_cell_length_b 7.68335
_cell_length_c 17.05528
_cell_angle_alpha 102.97094
_cell_angle_beta 102.29873
_cell_angle_gamma 90.10731
_cell_volume 945.90427
_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
Pr1 Pr 0.32561 0.84163 0.67195 1.00000
Pr2 Pr 0.65423 0.18267 0.34057 1.00000
Pr3 Pr 0.35162 0.83090 0.16973 1.00000
Pr4 Pr 0.69091 0.16047 0.83628 1.00000
Pr5 Pr 0.01549 0.49551 0.50305 1.00000
Pr6 Pr 0.01005 0.99342 0.49427 1.00000
Pr7 Pr 0.33044 0.32617 0.16003 1.00000
Pr8 Pr 0.67390 0.65709 0.82730 1.00000
Hf1 Hf 0.66452 0.66564 0.33424 1.00000
Hf2 Hf 0.99929 0.00441 0.99918 1.00000
Hf3 Hf 0.33403 0.33138 0.66678 1.00000
Hf4 Hf 0.16939 0.66741 0.33360 1.00000
Hf5 Hf 0.50327 0.99763 0.00126 1.00000
Hf6 Hf 0.83676 0.33455 0.66664 1.00000
Hf7 Hf 0.82692 0.33498 0.16633 1.00000
Hf8 Hf 0.16789 0.66610 0.83253 1.00000
Hf9 Hf 0.49914 0.00235 0.49940 1.00000
Hf10 Hf 0.83174 0.83770 0.17168 1.00000
Hf11 Hf 0.16629 0.15860 0.82982 1.00000
Hf12 Hf 0.49872 0.49971 0.50114 1.00000
Bi1 Bi 0.45751 0.47819 0.97873 1.00000
Bi2 Bi 0.80250 0.83318 0.64891 1.00000
Bi3 Bi 0.13457 0.16871 0.31671 1.00000
Bi4 Bi 0.97990 0.54849 0.01229 1.00000
O1 O 0.95429 0.20926 0.41413 1.00000
O2 O 0.27626 0.54412 0.07779 1.00000
O3 O 0.62434 0.87465 0.74830 1.00000
O4 O 0.69773 0.45863 0.91626 1.00000
O5 O 0.03929 0.79160 0.58015 1.00000
O6 O 0.37165 0.12595 0.24656 1.00000
O7 O 0.72183 0.97093 0.94316 1.00000
O8 O 0.05665 0.30715 0.61005 1.00000
O9 O 0.38716 0.63907 0.27520 1.00000
O10 O 0.86503 0.11456 0.22496 1.00000
O11 O 0.20782 0.43586 0.88097 1.00000
O12 O 0.53439 0.77912 0.55657 1.00000
O13 O 0.99308 0.23189 0.08711 1.00000
O14 O 0.33438 0.57844 0.75070 1.00000
O15 O 0.66272 0.91275 0.41647 1.00000
O16 O 0.59581 0.86030 0.09113 1.00000
O17 O 0.92457 0.17910 0.75238 1.00000
O18 O 0.25820 0.51581 0.42041 1.00000
O19 O 0.58589 0.24389 0.08602 1.00000
O20 O 0.92567 0.56731 0.75551 1.00000
O21 O 0.25971 0.90050 0.42152 1.00000
O22 O 0.99194 0.83406 0.08273 1.00000
O23 O 0.32965 0.16361 0.74684 1.00000
O24 O 0.66043 0.50405 0.41658 1.00000
O25 O 0.94085 0.69465 0.38329 1.00000
O26 O 0.27484 0.02682 0.05163 1.00000
O27 O 0.61017 0.36054 0.71808 1.00000
O28 O 0.83290 0.56479 0.12453 1.00000
O29 O 0.16208 0.88821 0.78499 1.00000
O30 O 0.49415 0.22888 0.45533 1.00000
O31 O 0.66605 0.41818 0.25120 1.00000
O32 O 0.00247 0.74296 0.91995 1.00000
O33 O 0.33443 0.08616 0.58274 1.00000
O34 O 0.08506 0.84306 0.25366 1.00000
O35 O 0.41624 0.16950 0.91882 1.00000
O36 O 0.75065 0.50455 0.58579 1.00000
O37 O 0.08120 0.41396 0.25267 1.00000
O38 O 0.41246 0.74798 0.92156 1.00000
O39 O 0.75010 0.08015 0.58619 1.00000
O40 O 0.66547 0.82953 0.25065 1.00000
O41 O 0.00356 0.14239 0.91111 1.00000
O42 O 0.33415 0.49818 0.58390 1.00000
