K3Zr6BeCl15
Alexandria ALEXAlex-ID: agm005245392 · Space group: C2/c (#15)
Basic Information
Formula
K3Zr6BeCl15
Alex-ID
agm005245392
Elements
4
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,398.91
ų
Cell a
10.2134
Å
Cell b
10.2134
Å
Cell c
14.4104
Å
α angle
87.43
°
β angle
87.43
°
γ angle
68.75
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Zr6BeCl15
K
6.00 · 12.0%
Zr
12.00 · 24.0%
Be
2.00 · 4.0%
Cl
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0688
eV/atom
Corrected total energy
-257.6980
eV
Raw total energy
-257.6980
eV
Electronic Structure
Indirect band gap
0.9451
eV
Direct band gap
0.9745
eV
DOS at Fermi level
-0.1729
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C6D15_3_spg15
Decomposition
K3Zr6BeCl15
Computed at
2022-12-15 15:49:12.241698
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: agm005245392).
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 agm005245392
data_agm005245392
_cell_length_a 10.21343
_cell_length_b 10.21343
_cell_length_c 14.41043
_cell_angle_alpha 87.42918
_cell_angle_beta 87.42918
_cell_angle_gamma 68.74748
_cell_volume 1398.91220
_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
K1 K 0.92588 0.07412 0.25000 1.00000
K2 K 0.07412 0.92588 0.75000 1.00000
K3 K 0.64494 0.13641 0.57268 1.00000
K4 K 0.35506 0.86359 0.42732 1.00000
K5 K 0.86359 0.35506 0.92732 1.00000
K6 K 0.13641 0.64494 0.07268 1.00000
Zr1 Zr 0.55017 0.84773 0.13274 1.00000
Zr2 Zr 0.44983 0.15227 0.86726 1.00000
Zr3 Zr 0.15227 0.44983 0.36726 1.00000
Zr4 Zr 0.84773 0.55017 0.63274 1.00000
Zr5 Zr 0.27227 0.99675 0.00172 1.00000
Zr6 Zr 0.72773 0.00325 0.99828 1.00000
Zr7 Zr 0.00325 0.72773 0.49828 1.00000
Zr8 Zr 0.99675 0.27227 0.50172 1.00000
Zr9 Zr 0.42063 0.19556 0.09711 1.00000
Zr10 Zr 0.57937 0.80444 0.90289 1.00000
Zr11 Zr 0.80444 0.57937 0.40289 1.00000
Zr12 Zr 0.19556 0.42063 0.59711 1.00000
Be1 Be 0.50000 0.00000 0.00000 1.00000
Be2 Be 0.00000 0.50000 0.50000 1.00000
Cl1 Cl 0.29730 0.83676 0.14906 1.00000
Cl2 Cl 0.70270 0.16324 0.85094 1.00000
Cl3 Cl 0.16324 0.70270 0.35094 1.00000
Cl4 Cl 0.83676 0.29730 0.64906 1.00000
Cl5 Cl 0.58386 0.67551 0.28857 1.00000
Cl6 Cl 0.41614 0.32449 0.71143 1.00000
Cl7 Cl 0.32449 0.41614 0.21143 1.00000
Cl8 Cl 0.67551 0.58386 0.78857 1.00000
Cl9 Cl 0.66798 0.22095 0.10196 1.00000
Cl10 Cl 0.33202 0.77905 0.89804 1.00000
Cl11 Cl 0.77905 0.33202 0.39804 1.00000
Cl12 Cl 0.22095 0.66798 0.60196 1.00000
Cl13 Cl 0.47858 0.04600 0.24982 1.00000
Cl14 Cl 0.52142 0.95400 0.75018 1.00000
Cl15 Cl 0.95400 0.52142 0.25018 1.00000
Cl16 Cl 0.04600 0.47858 0.74982 1.00000
Cl17 Cl 0.61846 0.64300 0.53922 1.00000
Cl18 Cl 0.38154 0.35700 0.46078 1.00000
Cl19 Cl 0.35700 0.38154 0.96078 1.00000
Cl20 Cl 0.64300 0.61846 0.03922 1.00000
Cl21 Cl 0.80738 0.84300 0.14415 1.00000
Cl22 Cl 0.19262 0.15700 0.85585 1.00000
Cl23 Cl 0.15700 0.19262 0.35585 1.00000
Cl24 Cl 0.84300 0.80738 0.64415 1.00000
Cl25 Cl 0.78595 0.84229 0.39731 1.00000
Cl26 Cl 0.21405 0.15771 0.60269 1.00000
Cl27 Cl 0.15771 0.21405 0.10269 1.00000
Cl28 Cl 0.84229 0.78595 0.89731 1.00000
Cl29 Cl 0.00000 0.00000 0.00000 1.00000
Cl30 Cl 0.00000 0.00000 0.50000 1.00000
