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CsKZr6BCl15

Alexandria ALEX

Alex-ID: agm005242589 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
CsKZr6BCl15
Alex-ID
agm005242589
Elements
5
Sites
96
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
2,732.22
ų
Cell a
9.9868
Å
Cell b
14.2896
Å
Cell c
19.1457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKZr6BCl15
Cs
4.00 · 4.2%
K
4.00 · 4.2%
Zr
24.00 · 25.0%
B
4.00 · 4.2%
Cl
60.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1861
eV/atom
Corrected total energy
-524.7991
eV
Raw total energy
-524.7991
eV

Electronic Structure

Indirect band gap
1.0335
eV
Direct band gap
1.0505
eV
DOS at Fermi level
-0.1571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6E15_0_spg51

Decomposition

CsKZr6BCl15

Computed at

2023-04-28 14:21:52.713261

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: agm005242589).

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 agm005242589
data_agm005242589
_cell_length_a     9.98679
_cell_length_b     14.28959
_cell_length_c     19.14566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2732.22405
_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
  Cs1 Cs 0.39695 0.50000 0.75000 1.00000
  Cs2 Cs 0.60305 0.50000 0.25000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.84136 0.25042 0.75000 1.00000
  K2 K 0.15864 0.74958 0.25000 1.00000
  K3 K 0.84136 0.74958 0.75000 1.00000
  K4 K 0.15864 0.25042 0.25000 1.00000
  Zr1 Zr 0.57433 0.00000 0.75000 1.00000
  Zr2 Zr 0.42567 0.00000 0.25000 1.00000
  Zr3 Zr 0.08239 0.50000 0.11268 1.00000
  Zr4 Zr 0.91761 0.50000 0.88732 1.00000
  Zr5 Zr 0.08239 0.50000 0.38732 1.00000
  Zr6 Zr 0.91761 0.50000 0.61268 1.00000
  Zr7 Zr 0.15547 0.38461 0.52972 1.00000
  Zr8 Zr 0.84453 0.61539 0.47028 1.00000
  Zr9 Zr 0.15547 0.61539 0.97028 1.00000
  Zr10 Zr 0.84453 0.38461 0.47028 1.00000
  Zr11 Zr 0.84453 0.38461 0.02972 1.00000
  Zr12 Zr 0.15547 0.61539 0.52972 1.00000
  Zr13 Zr 0.84453 0.61539 0.02972 1.00000
  Zr14 Zr 0.15547 0.38461 0.97028 1.00000
  Zr15 Zr 0.34364 0.11565 0.66370 1.00000
  Zr16 Zr 0.65636 0.88435 0.33630 1.00000
  Zr17 Zr 0.34364 0.88435 0.83630 1.00000
  Zr18 Zr 0.65636 0.11565 0.33630 1.00000
  Zr19 Zr 0.65636 0.11565 0.16370 1.00000
  Zr20 Zr 0.34364 0.88435 0.66370 1.00000
  Zr21 Zr 0.65636 0.88435 0.16370 1.00000
  Zr22 Zr 0.34364 0.11565 0.83630 1.00000
  Zr23 Zr 0.11428 0.00000 0.75000 1.00000
  Zr24 Zr 0.88572 0.00000 0.25000 1.00000
  B1 B 0.34490 0.00000 0.75000 1.00000
  B2 B 0.65510 0.00000 0.25000 1.00000
  B3 B 0.00000 0.50000 0.50000 1.00000
  B4 B 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.24765 0.50000 1.00000
  Cl2 Cl 0.00000 0.75235 0.50000 1.00000
  Cl3 Cl 0.00000 0.75235 0.00000 1.00000
  Cl4 Cl 0.00000 0.24765 0.00000 1.00000
  Cl5 Cl 0.08046 0.37567 0.65859 1.00000
  Cl6 Cl 0.91954 0.62433 0.34141 1.00000
  Cl7 Cl 0.08046 0.62433 0.84141 1.00000
  Cl8 Cl 0.91954 0.37567 0.34141 1.00000
  Cl9 Cl 0.91954 0.37567 0.15859 1.00000
  Cl10 Cl 0.08046 0.62433 0.65859 1.00000
  Cl11 Cl 0.91954 0.62433 0.15859 1.00000
  Cl12 Cl 0.08046 0.37567 0.84141 1.00000
  Cl13 Cl 0.34133 0.50000 0.56501 1.00000
  Cl14 Cl 0.65867 0.50000 0.43499 1.00000
  Cl15 Cl 0.34133 0.50000 0.93499 1.00000
  Cl16 Cl 0.65867 0.50000 0.06501 1.00000
  Cl17 Cl 0.34843 0.25322 0.75000 1.00000
  Cl18 Cl 0.65157 0.74678 0.25000 1.00000
  Cl19 Cl 0.34843 0.74678 0.75000 1.00000
  Cl20 Cl 0.65157 0.25322 0.25000 1.00000
  Cl21 Cl 0.33454 0.25074 0.56530 1.00000
  Cl22 Cl 0.66546 0.74926 0.43470 1.00000
  Cl23 Cl 0.33454 0.74926 0.93470 1.00000
  Cl24 Cl 0.66546 0.25074 0.43470 1.00000
  Cl25 Cl 0.66546 0.25074 0.06530 1.00000
  Cl26 Cl 0.33454 0.74926 0.56530 1.00000
  Cl27 Cl 0.66546 0.74926 0.06530 1.00000
  Cl28 Cl 0.33454 0.25074 0.93470 1.00000
  Cl29 Cl 0.08457 0.12651 0.65657 1.00000
  Cl30 Cl 0.91543 0.87349 0.34343 1.00000
  Cl31 Cl 0.08457 0.87349 0.84343 1.00000
  Cl32 Cl 0.91543 0.12651 0.34343 1.00000
  Cl33 Cl 0.91543 0.12651 0.15657 1.00000
  Cl34 Cl 0.08457 0.87349 0.65657 1.00000
  Cl35 Cl 0.91543 0.87349 0.15657 1.00000
  Cl36 Cl 0.08457 0.12651 0.84343 1.00000
  Cl37 Cl 0.25882 0.37180 0.09401 1.00000
  Cl38 Cl 0.74118 0.62820 0.90599 1.00000
  Cl39 Cl 0.25882 0.62820 0.40599 1.00000
  Cl40 Cl 0.74118 0.37180 0.90599 1.00000
  Cl41 Cl 0.74118 0.37180 0.59401 1.00000
  Cl42 Cl 0.25882 0.62820 0.09401 1.00000
  Cl43 Cl 0.74118 0.62820 0.59401 1.00000
  Cl44 Cl 0.25882 0.37180 0.40599 1.00000
  Cl45 Cl 0.84415 0.00000 0.75000 1.00000
  Cl46 Cl 0.15585 0.00000 0.25000 1.00000
  Cl47 Cl 0.34194 0.00000 0.56074 1.00000
  Cl48 Cl 0.65806 0.00000 0.43926 1.00000
  Cl49 Cl 0.34194 0.00000 0.93926 1.00000
  Cl50 Cl 0.65806 0.00000 0.06074 1.00000
  Cl51 Cl 0.60076 0.12721 0.65539 1.00000
  Cl52 Cl 0.39924 0.87279 0.34461 1.00000
  Cl53 Cl 0.60076 0.87279 0.84461 1.00000
  Cl54 Cl 0.39924 0.12721 0.34461 1.00000
  Cl55 Cl 0.39924 0.12721 0.15539 1.00000
  Cl56 Cl 0.60076 0.87279 0.65539 1.00000
  Cl57 Cl 0.39924 0.87279 0.15539 1.00000
  Cl58 Cl 0.60076 0.12721 0.84461 1.00000
  Cl59 Cl 0.81262 0.50000 0.75000 1.00000
  Cl60 Cl 0.18738 0.50000 0.25000 1.00000
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