BaHfCu4P4O17
Alexandria ALEXAlex-ID: agm010751606 · Space group: P42_12 (#90)
Basic Information
Formula
BaHfCu4P4O17
Alex-ID
agm010751606
Elements
5
Sites
54
Space group
P42_12 (#90)
Crystal system
tetragonal
Volume
699.70
ų
Cell a
9.7863
Å
Cell b
9.7863
Å
Cell c
7.3060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaHfCu4P4O17
Ba
2.00 · 3.7%
Hf
2.00 · 3.7%
Cu
8.00 · 14.8%
P
8.00 · 14.8%
O
34.00 · 63.0%
Energy & Stability
Energy above hull
0.0306
eV/atom
Formation energy
-2.4321
eV/atom
Corrected total energy
-400.2230
eV
Raw total energy
-376.3451
eV
Electronic Structure
Indirect band gap
0.2350
eV
Direct band gap
0.2537
eV
DOS at Fermi level
0.6446
Total magnetisation
8.0437
μB
Additional Information
Prototype ID
ABC4D4E17_0_spg90
Decomposition
BaCuP2O7 CuO HfP2O7
Computed at
2025-01-23 01:03:13
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: agm010751606).
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 agm010751606
data_agm010751606
_cell_length_a 9.78627
_cell_length_b 9.78627
_cell_length_c 7.30600
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 699.70269
_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 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.50000 0.50000 0.00000 1.00000
Hf1 Hf 0.50000 0.00000 0.01489 1.00000
Hf2 Hf 0.00000 0.50000 0.98511 1.00000
Cu1 Cu 0.72629 0.99062 0.59698 1.00000
Cu2 Cu 0.27371 0.00938 0.59698 1.00000
Cu3 Cu 0.77371 0.49062 0.40302 1.00000
Cu4 Cu 0.22629 0.50938 0.40302 1.00000
Cu5 Cu 0.99062 0.72629 0.40302 1.00000
Cu6 Cu 0.00938 0.27371 0.40302 1.00000
Cu7 Cu 0.49062 0.77371 0.59698 1.00000
Cu8 Cu 0.50938 0.22629 0.59698 1.00000
P1 P 0.71982 0.19832 0.26293 1.00000
P2 P 0.28018 0.80168 0.26293 1.00000
P3 P 0.78018 0.69832 0.73707 1.00000
P4 P 0.21982 0.30168 0.73707 1.00000
P5 P 0.19832 0.71982 0.73707 1.00000
P6 P 0.80168 0.28018 0.73707 1.00000
P7 P 0.69832 0.78018 0.26293 1.00000
P8 P 0.30168 0.21982 0.26293 1.00000
O1 O 0.65100 0.13866 0.44177 1.00000
O2 O 0.34900 0.86134 0.44177 1.00000
O3 O 0.84900 0.63866 0.55823 1.00000
O4 O 0.15100 0.36134 0.55823 1.00000
O5 O 0.13866 0.65100 0.55823 1.00000
O6 O 0.86134 0.34900 0.55823 1.00000
O7 O 0.63866 0.84900 0.44177 1.00000
O8 O 0.36134 0.15100 0.44177 1.00000
O9 O 0.87483 0.16732 0.26641 1.00000
O10 O 0.12517 0.83268 0.26641 1.00000
O11 O 0.62517 0.66732 0.73359 1.00000
O12 O 0.37483 0.33268 0.73359 1.00000
O13 O 0.16732 0.87483 0.73359 1.00000
O14 O 0.83268 0.12517 0.73359 1.00000
O15 O 0.66732 0.62517 0.26641 1.00000
O16 O 0.33268 0.37483 0.26641 1.00000
O17 O 0.66170 0.12159 0.09551 1.00000
O18 O 0.33830 0.87841 0.09551 1.00000
O19 O 0.83830 0.62159 0.90449 1.00000
O20 O 0.16170 0.37841 0.90449 1.00000
O21 O 0.12159 0.66170 0.90449 1.00000
O22 O 0.87841 0.33830 0.90449 1.00000
O23 O 0.62159 0.83830 0.09551 1.00000
O24 O 0.37841 0.16170 0.09551 1.00000
O25 O 0.50000 0.00000 0.75743 1.00000
O26 O 0.00000 0.50000 0.24257 1.00000
O27 O 0.68289 0.35154 0.24923 1.00000
O28 O 0.31711 0.64846 0.24923 1.00000
O29 O 0.81711 0.85154 0.75077 1.00000
O30 O 0.18289 0.14846 0.75077 1.00000
O31 O 0.35154 0.68289 0.75077 1.00000
O32 O 0.64846 0.31711 0.75077 1.00000
O33 O 0.85154 0.81711 0.24923 1.00000
O34 O 0.14846 0.18289 0.24923 1.00000
