Na2Zr12B2I5Cl23
Alexandria ALEXAlex-ID: agm005255197 · 空间群: Pc (#7)
基础信息
化学式
Na2Zr12B2I5Cl23
Alex-ID
agm005255197
元素数
5
位点数
88
空间群
Pc (#7)
晶系
monoclinic
体积
2,479.50
ų
晶胞参数 a
13.6584
Å
晶胞参数 b
13.4677
Å
晶胞参数 c
13.4794
Å
α 角
90.01
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Na2Zr12B2I5Cl23
Na
4.00 · 4.5%
Zr
24.00 · 27.3%
B
4.00 · 4.5%
I
10.00 · 11.4%
Cl
46.00 · 52.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.9458
eV/atom
校正后总能量
-481.5522
eV
原始总能量
-481.5522
eV
电子结构
间接带隙
1.2749
eV
直接带隙
1.2749
eV
费米能级态密度
-0.0218
总磁矩
0.0000
μB
其他信息
原型 ID
A2B2C5D12E23_0_spg7
分解产物
Na2Zr12B2I5Cl23
计算时间
2023-04-27 22:32:48.202379
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255197).
文献引用
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}
}晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005255197
data_agm005255197
_cell_length_a 13.65841
_cell_length_b 13.46770
_cell_length_c 13.47942
_cell_angle_alpha 90.00609
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2479.50454
_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
Na1 Na 0.46467 0.71445 0.28247 1.00000
Na2 Na 0.53533 0.71445 0.78247 1.00000
Na3 Na 0.96975 0.77675 0.28323 1.00000
Na4 Na 0.03025 0.77675 0.78323 1.00000
Zr1 Zr 0.89855 0.05389 0.43577 1.00000
Zr2 Zr 0.10145 0.05389 0.93577 1.00000
Zr3 Zr 0.20763 0.06830 0.15205 1.00000
Zr4 Zr 0.79237 0.06830 0.65205 1.00000
Zr5 Zr 0.68200 0.15610 0.45401 1.00000
Zr6 Zr 0.31800 0.15610 0.95401 1.00000
Zr7 Zr 0.18770 0.34343 0.45383 1.00000
Zr8 Zr 0.81230 0.34343 0.95383 1.00000
Zr9 Zr 0.70318 0.43180 0.15288 1.00000
Zr10 Zr 0.29682 0.43180 0.65288 1.00000
Zr11 Zr 0.40215 0.44896 0.43686 1.00000
Zr12 Zr 0.59785 0.44896 0.93686 1.00000
Zr13 Zr 0.89873 0.54059 0.06473 1.00000
Zr14 Zr 0.10127 0.54059 0.56473 1.00000
Zr15 Zr 0.20573 0.55913 0.34789 1.00000
Zr16 Zr 0.79427 0.55913 0.84789 1.00000
Zr17 Zr 0.68614 0.64859 0.04540 1.00000
Zr18 Zr 0.31386 0.64859 0.54540 1.00000
Zr19 Zr 0.81171 0.85183 0.54319 1.00000
Zr20 Zr 0.18829 0.85183 0.04319 1.00000
Zr21 Zr 0.30222 0.93947 0.84745 1.00000
Zr22 Zr 0.69778 0.93947 0.34745 1.00000
Zr23 Zr 0.40181 0.95731 0.06529 1.00000
Zr24 Zr 0.59819 0.95731 0.56529 1.00000
B1 B 0.25210 0.00473 0.99883 1.00000
B2 B 0.74790 0.00473 0.49883 1.00000
B3 B 0.25156 0.49517 0.50034 1.00000
B4 B 0.74844 0.49517 0.00034 1.00000
I1 I 0.11529 0.13231 0.36967 1.00000
I2 I 0.88471 0.13231 0.86967 1.00000
I3 I 0.61483 0.36922 0.36912 1.00000
I4 I 0.38517 0.36922 0.86912 1.00000
I5 I 0.88721 0.63643 0.63541 1.00000
I6 I 0.11279 0.63643 0.13541 1.00000
I7 I 0.39047 0.86150 0.63801 1.00000
I8 I 0.60953 0.86150 0.13801 1.00000
I9 I 0.86960 0.98584 0.23084 1.00000
I10 I 0.13040 0.98584 0.73084 1.00000
Cl1 Cl 0.36618 0.01953 0.24003 1.00000
Cl2 Cl 0.63382 0.01953 0.74003 1.00000
Cl3 Cl 0.62184 0.09902 0.28433 1.00000
Cl4 Cl 0.37816 0.09902 0.78433 1.00000
Cl5 Cl 0.48928 0.11767 0.02294 1.00000
Cl6 Cl 0.51072 0.11767 0.52294 1.00000
Cl7 Cl 0.04085 0.12893 0.09625 1.00000
Cl8 Cl 0.95915 0.12893 0.59625 1.00000
Cl9 Cl 0.84113 0.22294 0.37951 1.00000
Cl10 Cl 0.15887 0.22294 0.87951 1.00000
Cl11 Cl 0.27623 0.24066 0.11850 1.00000
Cl12 Cl 0.72377 0.24066 0.61850 1.00000
Cl13 Cl 0.76866 0.25849 0.11774 1.00000
Cl14 Cl 0.23134 0.25849 0.61774 1.00000
Cl15 Cl 0.34737 0.27979 0.37827 1.00000
Cl16 Cl 0.65263 0.27979 0.87827 1.00000
Cl17 Cl 0.53311 0.37854 0.09850 1.00000
Cl18 Cl 0.46689 0.37854 0.59850 1.00000
Cl19 Cl 0.98468 0.38008 0.02054 1.00000
Cl20 Cl 0.01532 0.38008 0.52054 1.00000
Cl21 Cl 0.13213 0.40044 0.28197 1.00000
Cl22 Cl 0.86787 0.40044 0.78197 1.00000
Cl23 Cl 0.86385 0.47864 0.23962 1.00000
Cl24 Cl 0.13615 0.47864 0.73962 1.00000
Cl25 Cl 0.36920 0.52118 0.26064 1.00000
Cl26 Cl 0.63080 0.52118 0.76064 1.00000
Cl27 Cl 0.62951 0.59659 0.21826 1.00000
Cl28 Cl 0.37049 0.59659 0.71826 1.00000
Cl29 Cl 0.51252 0.61683 0.97699 1.00000
Cl30 Cl 0.48748 0.61683 0.47699 1.00000
Cl31 Cl 0.03539 0.61829 0.40291 1.00000
Cl32 Cl 0.96461 0.61829 0.90291 1.00000
Cl33 Cl 0.84624 0.71659 0.11794 1.00000
Cl34 Cl 0.15376 0.71659 0.61794 1.00000
Cl35 Cl 0.27286 0.73702 0.38096 1.00000
Cl36 Cl 0.72714 0.73702 0.88096 1.00000
Cl37 Cl 0.76983 0.76290 0.37986 1.00000
Cl38 Cl 0.23017 0.76290 0.87986 1.00000
Cl39 Cl 0.34660 0.78148 0.11779 1.00000
Cl40 Cl 0.65340 0.78148 0.61779 1.00000
Cl41 Cl 0.47007 0.87871 0.90495 1.00000
Cl42 Cl 0.52993 0.87871 0.40495 1.00000
Cl43 Cl 0.01498 0.88595 0.97531 1.00000
Cl44 Cl 0.98502 0.88595 0.47531 1.00000
Cl45 Cl 0.13281 0.90382 0.21642 1.00000
Cl46 Cl 0.86719 0.90382 0.71642 1.00000
