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BaHf(BO3)2

Alexandria ALEX

Alex-ID: agm005253684 · Space group: R-3c (#167)

Basic Information

Formula
BaHf(BO3)2
Alex-ID
agm005253684
Elements
4
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
267.98
ų
Cell a
5.1852
Å
Cell b
5.1852
Å
Cell c
11.8922
Å
α angle
77.41
°
β angle
77.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHf(BO3)2
Ba
2.00 · 10.0%
Hf
2.00 · 10.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.4124
eV/atom
Corrected total energy
-178.2078
eV
Raw total energy
-169.7803
eV

Electronic Structure

Indirect band gap
4.7561
eV
Direct band gap
4.7561
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_104_spg167

Decomposition

BaHf(BO3)2

Computed at

2024-10-03 21:27:30

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: agm005253684).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005253684
data_agm005253684
_cell_length_a     5.18516
_cell_length_b     5.18516
_cell_length_c     11.89219
_cell_angle_alpha  77.40800
_cell_angle_beta   77.40800
_cell_angle_gamma  60.00000
_cell_volume       267.97884
_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 0.50118 0.50118 0.49647 1.00000
  Ba2 Ba 0.00118 0.00118 0.99647 1.00000
  Hf1 Hf 0.25122 0.25122 0.24635 1.00000
  Hf2 Hf 0.75122 0.75122 0.74635 1.00000
  B1 B 0.38300 0.38300 0.85100 1.00000
  B2 B 0.88300 0.88300 0.35100 1.00000
  B3 B 0.11947 0.11947 0.64159 1.00000
  B4 B 0.61947 0.61947 0.14159 1.00000
  O1 O 0.59012 0.08171 0.85373 1.00000
  O2 O 0.08171 0.47444 0.85373 1.00000
  O3 O 0.47444 0.59012 0.85373 1.00000
  O4 O 0.09012 0.97444 0.35373 1.00000
  O5 O 0.97444 0.58171 0.35373 1.00000
  O6 O 0.58171 0.09012 0.35373 1.00000
  O7 O 0.02729 0.91299 0.63882 1.00000
  O8 O 0.91299 0.42090 0.63882 1.00000
  O9 O 0.42090 0.02729 0.63882 1.00000
  O10 O 0.52729 0.92090 0.13882 1.00000
  O11 O 0.92090 0.41299 0.13882 1.00000
  O12 O 0.41299 0.52729 0.13882 1.00000
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