Hf6BCl14
Alexandria ALEXAlex-ID: agm005276074 · Space group: Cmce (#64)
Basic Information
Formula
Hf6BCl14
Alex-ID
agm005276074
Elements
3
Sites
42
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,070.72
ų
Cell a
9.6333
Å
Cell b
9.6333
Å
Cell c
11.5955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.71
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Hf6BCl14
Hf
12.00 · 28.6%
B
2.00 · 4.8%
Cl
28.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1118
eV/atom
Corrected total energy
-256.5994
eV
Raw total energy
-256.5994
eV
Electronic Structure
Indirect band gap
0.0048
eV
Direct band gap
0.0128
eV
DOS at Fermi level
28.4376
Total magnetisation
1.8280
μB
Additional Information
Prototype ID
AB6C14_5_spg64
Decomposition
Hf6BCl14
Computed at
2024-10-03 22:05:29
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: agm005276074).
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 agm005276074
data_agm005276074
_cell_length_a 9.63325
_cell_length_b 9.63325
_cell_length_c 11.59547
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 95.70594
_cell_volume 1070.72256
_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
Hf1 Hf 0.18383 0.95192 0.11774 1.00000
Hf2 Hf 0.81617 0.04808 0.88226 1.00000
Hf3 Hf 0.31617 0.54808 0.61774 1.00000
Hf4 Hf 0.45192 0.68383 0.38226 1.00000
Hf5 Hf 0.68383 0.45192 0.38226 1.00000
Hf6 Hf 0.54808 0.31617 0.61774 1.00000
Hf7 Hf 0.04808 0.81617 0.88226 1.00000
Hf8 Hf 0.95192 0.18383 0.11774 1.00000
Hf9 Hf 0.35362 0.35362 0.39419 1.00000
Hf10 Hf 0.64638 0.64638 0.60581 1.00000
Hf11 Hf 0.14638 0.14638 0.89419 1.00000
Hf12 Hf 0.85362 0.85362 0.10581 1.00000
B1 B 0.00000 0.00000 0.00000 1.00000
B2 B 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.53316 0.28919 0.25294 1.00000
Cl2 Cl 0.46684 0.71081 0.74706 1.00000
Cl3 Cl 0.96684 0.21081 0.75294 1.00000
Cl4 Cl 0.78919 0.03316 0.24706 1.00000
Cl5 Cl 0.03316 0.78919 0.24706 1.00000
Cl6 Cl 0.21081 0.96684 0.75294 1.00000
Cl7 Cl 0.71081 0.46684 0.74706 1.00000
Cl8 Cl 0.28919 0.53316 0.25294 1.00000
Cl9 Cl 0.36060 0.11511 0.01068 1.00000
Cl10 Cl 0.63940 0.88489 0.98932 1.00000
Cl11 Cl 0.13940 0.38489 0.51068 1.00000
Cl12 Cl 0.61511 0.86060 0.48932 1.00000
Cl13 Cl 0.86060 0.61511 0.48932 1.00000
Cl14 Cl 0.38489 0.13940 0.51068 1.00000
Cl15 Cl 0.88489 0.63940 0.98932 1.00000
Cl16 Cl 0.11511 0.36060 0.01068 1.00000
Cl17 Cl 0.39360 0.89360 0.25000 1.00000
Cl18 Cl 0.60640 0.10640 0.75000 1.00000
Cl19 Cl 0.10640 0.60640 0.75000 1.00000
Cl20 Cl 0.89360 0.39360 0.25000 1.00000
Cl21 Cl 0.24843 0.75157 0.00000 1.00000
Cl22 Cl 0.75157 0.24843 0.00000 1.00000
Cl23 Cl 0.25157 0.74843 0.50000 1.00000
Cl24 Cl 0.74843 0.25157 0.50000 1.00000
Cl25 Cl 0.15421 0.15421 0.26111 1.00000
Cl26 Cl 0.84579 0.84579 0.73889 1.00000
Cl27 Cl 0.34579 0.34579 0.76111 1.00000
Cl28 Cl 0.65421 0.65421 0.23889 1.00000
