Ba3NaPrHf5O15
Alexandria ALEXAlex-ID: agm010674449 · Space group: Cm (#8)
Basic Information
Formula
Ba3NaPrHf5O15
Alex-ID
agm010674449
Elements
5
Sites
50
Space group
Cm (#8)
Crystal system
monoclinic
Volume
716.29
ų
Cell a
5.8775
Å
Cell b
5.8775
Å
Cell c
21.1275
Å
α angle
82.19
°
β angle
82.19
°
γ angle
89.73
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3NaPrHf5O15
Ba
6.00 · 12.0%
Na
2.00 · 4.0%
Pr
2.00 · 4.0%
Hf
10.00 · 20.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0305
eV/atom
Formation energy
-3.7243
eV/atom
Corrected total energy
-458.2355
eV
Raw total energy
-437.1668
eV
Electronic Structure
Indirect band gap
3.7239
eV
Direct band gap
3.7393
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D5E15_1_spg121
Decomposition
NaPrHf2O6 BaHfO3
Computed at
2024-08-24 23:57:40.013294
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: agm010674449).
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 agm010674449
data_agm010674449
_cell_length_a 5.87747
_cell_length_b 5.87747
_cell_length_c 21.12752
_cell_angle_alpha 82.18751
_cell_angle_beta 82.18751
_cell_angle_gamma 89.72554
_cell_volume 716.28803
_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 0.90196 0.90196 0.20328 1.00000
Ba2 Ba 0.50150 0.50150 0.99969 1.00000
Ba3 Ba 0.39894 0.39894 0.20308 1.00000
Ba4 Ba 0.10382 0.10382 0.79558 1.00000
Ba5 Ba 0.00134 0.00134 0.99966 1.00000
Ba6 Ba 0.59937 0.59937 0.79707 1.00000
Na1 Na 0.20987 0.20987 0.59589 1.00000
Na2 Na 0.76744 0.76744 0.41014 1.00000
Pr1 Pr 0.67466 0.67466 0.59890 1.00000
Pr2 Pr 0.27313 0.27313 0.40087 1.00000
Hf1 Hf 0.74376 0.23841 0.50079 1.00000
Hf2 Hf 0.23841 0.74376 0.50079 1.00000
Hf3 Hf 0.95131 0.45216 0.10149 1.00000
Hf4 Hf 0.84910 0.35218 0.30572 1.00000
Hf5 Hf 0.55213 0.05011 0.89772 1.00000
Hf6 Hf 0.45216 0.95131 0.10149 1.00000
Hf7 Hf 0.35218 0.84910 0.30572 1.00000
Hf8 Hf 0.14686 0.64605 0.69373 1.00000
Hf9 Hf 0.05011 0.55213 0.89772 1.00000
Hf10 Hf 0.64605 0.14686 0.69373 1.00000
O1 O 0.65049 0.26104 0.59683 1.00000
O2 O 0.55249 0.93948 0.50667 1.00000
O3 O 0.45127 0.45127 0.47867 1.00000
O4 O 0.28211 0.85969 0.40359 1.00000
O5 O 0.26104 0.65049 0.59683 1.00000
O6 O 0.14516 0.56275 0.30969 1.00000
O7 O 0.04362 0.04362 0.51040 1.00000
O8 O 0.08958 0.08958 0.29565 1.00000
O9 O 0.93948 0.55249 0.50667 1.00000
O10 O 0.89138 0.41754 0.20366 1.00000
O11 O 0.85969 0.28211 0.40359 1.00000
O12 O 0.70856 0.19525 0.10176 1.00000
O13 O 0.63165 0.63165 0.31250 1.00000
O14 O 0.69798 0.69798 0.09648 1.00000
O15 O 0.56275 0.14516 0.30969 1.00000
O16 O 0.49103 0.01208 0.99959 1.00000
O17 O 0.41754 0.89138 0.20366 1.00000
O18 O 0.30591 0.79590 0.89781 1.00000
O19 O 0.20588 0.20588 0.10558 1.00000
O20 O 0.29852 0.29852 0.89217 1.00000
O21 O 0.19525 0.70856 0.10176 1.00000
O22 O 0.08044 0.61797 0.79558 1.00000
O23 O 0.01208 0.49103 0.99959 1.00000
O24 O 0.91683 0.37705 0.69308 1.00000
O25 O 0.80375 0.80375 0.90349 1.00000
O26 O 0.86511 0.86511 0.67800 1.00000
O27 O 0.79590 0.30591 0.89781 1.00000
O28 O 0.61797 0.08044 0.79558 1.00000
O29 O 0.42014 0.42014 0.70479 1.00000
O30 O 0.37705 0.91683 0.69308 1.00000
