K4Zr3Te17
Alexandria ALEXAlex-ID: agm005268465 · 空间群: P2_1/c (#14)
基础信息
化学式
K4Zr3Te17
Alex-ID
agm005268465
元素数
3
位点数
96
空间群
P2_1/c (#14)
晶系
monoclinic
体积
3,521.61
ų
晶胞参数 a
10.3975
Å
晶胞参数 b
11.9451
Å
晶胞参数 c
31.4388
Å
α 角
90.00
°
β 角
90.00
°
γ 角
115.59
°
组成
元素组成（原子分数）
组成信息
化学式
K4Zr3Te17
K
16.00 · 16.7%
Zr
12.00 · 12.5%
Te
68.00 · 70.8%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.6837
eV/atom
校正后总能量
-399.4811
eV
原始总能量
-399.4810
eV
电子结构
间接带隙
0.9229
eV
直接带隙
0.9535
eV
费米能级态密度
-0.5211
总磁矩
0.0000
μB
其他信息
原型 ID
A3B4C17_1_spg14
分解产物
K4Zr3Te17
计算时间
2023-04-30 12:20:33.389725
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: agm005268465).
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 agm005268465
data_agm005268465
_cell_length_a 10.39747
_cell_length_b 11.94514
_cell_length_c 31.43878
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 115.59167
_cell_volume 3521.60506
_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 0.72451 0.97864 0.43710 1.00000
K2 K 0.27549 0.02136 0.56290 1.00000
K3 K 0.27549 0.52136 0.93710 1.00000
K4 K 0.72451 0.47864 0.06290 1.00000
K5 K 0.20483 0.95747 0.72792 1.00000
K6 K 0.79517 0.04253 0.27208 1.00000
K7 K 0.79517 0.54253 0.22792 1.00000
K8 K 0.20483 0.45747 0.77208 1.00000
K9 K 0.75822 0.95793 0.98140 1.00000
K10 K 0.24178 0.04207 0.01860 1.00000
K11 K 0.24178 0.54207 0.48140 1.00000
K12 K 0.75822 0.45793 0.51860 1.00000
K13 K 0.73632 0.96421 0.79361 1.00000
K14 K 0.26368 0.03579 0.20639 1.00000
K15 K 0.26368 0.53579 0.29361 1.00000
K16 K 0.73632 0.46421 0.70639 1.00000
Zr1 Zr 0.61580 0.82625 0.62056 1.00000
Zr2 Zr 0.38420 0.17375 0.37944 1.00000
Zr3 Zr 0.38420 0.67375 0.12056 1.00000
Zr4 Zr 0.61580 0.32625 0.87944 1.00000
Zr5 Zr 0.94847 0.66492 0.88080 1.00000
Zr6 Zr 0.05153 0.33508 0.11920 1.00000
Zr7 Zr 0.05153 0.83508 0.38080 1.00000
Zr8 Zr 0.94847 0.16492 0.61920 1.00000
Zr9 Zr 0.28328 0.99547 0.88117 1.00000
Zr10 Zr 0.71672 0.00453 0.11883 1.00000
Zr11 Zr 0.71672 0.50453 0.38117 1.00000
Zr12 Zr 0.28328 0.49547 0.61883 1.00000
Te1 Te 0.29555 0.74317 0.60046 1.00000
Te2 Te 0.70445 0.25683 0.39954 1.00000
Te3 Te 0.70445 0.75683 0.10046 1.00000
Te4 Te 0.29555 0.24317 0.89954 1.00000
Te5 Te 0.50359 0.84963 0.53248 1.00000
Te6 Te 0.49641 0.15037 0.46752 1.00000
Te7 Te 0.49641 0.65037 0.03248 1.00000
Te8 Te 0.50359 0.34963 0.96752 1.00000
Te9 Te 0.90207 0.71084 0.79119 1.00000
Te10 Te 0.09793 0.28916 0.20881 1.00000
Te11 Te 0.09793 0.78916 0.29119 1.00000
Te12 Te 0.90207 0.21084 0.70881 1.00000
Te13 Te 0.88139 0.91061 0.17502 1.00000
Te14 Te 0.11861 0.08939 0.82498 1.00000
Te15 Te 0.11861 0.58939 0.67502 1.00000
Te16 Te 0.88139 0.41061 0.32498 1.00000
Te17 Te 0.97308 0.92462 0.89372 1.00000
Te18 Te 0.02692 0.07538 0.10628 1.00000
Te19 Te 0.02692 0.57538 0.39372 1.00000
Te20 Te 0.97308 0.42462 0.60628 1.00000
Te21 Te 0.87797 0.95232 0.67804 1.00000
Te22 Te 0.12203 0.04768 0.32196 1.00000
Te23 Te 0.12203 0.54768 0.17804 1.00000
Te24 Te 0.87797 0.45232 0.82196 1.00000
Te25 Te 0.48890 0.84321 0.70664 1.00000
Te26 Te 0.51110 0.15679 0.29336 1.00000
Te27 Te 0.51110 0.65679 0.20664 1.00000
Te28 Te 0.48890 0.34321 0.79336 1.00000
Te29 Te 0.88386 0.94986 0.56292 1.00000
Te30 Te 0.11614 0.05014 0.43708 1.00000
Te31 Te 0.11614 0.55014 0.06292 1.00000
Te32 Te 0.88386 0.44986 0.93708 1.00000
Te33 Te 0.50845 0.61799 0.68381 1.00000
Te34 Te 0.49155 0.38201 0.31619 1.00000
Te35 Te 0.49155 0.88201 0.18381 1.00000
Te36 Te 0.50845 0.11799 0.81619 1.00000
Te37 Te 0.62926 0.58718 0.88338 1.00000
Te38 Te 0.37074 0.41282 0.11662 1.00000
Te39 Te 0.37074 0.91282 0.38338 1.00000
Te40 Te 0.62926 0.08718 0.61662 1.00000
Te41 Te 0.80792 0.72798 0.32155 1.00000
Te42 Te 0.19208 0.27202 0.67845 1.00000
Te43 Te 0.19208 0.77202 0.82155 1.00000
Te44 Te 0.80792 0.22798 0.17845 1.00000
Te45 Te 0.86750 0.75716 0.61997 1.00000
Te46 Te 0.13250 0.24284 0.38003 1.00000
Te47 Te 0.13250 0.74284 0.11997 1.00000
Te48 Te 0.86750 0.25716 0.88003 1.00000
Te49 Te 0.48482 0.88114 0.89549 1.00000
Te50 Te 0.51518 0.11886 0.10451 1.00000
Te51 Te 0.51518 0.61886 0.39549 1.00000
Te52 Te 0.48482 0.38114 0.60451 1.00000
Te53 Te 0.52222 0.61056 0.55749 1.00000
Te54 Te 0.47778 0.38944 0.44251 1.00000
Te55 Te 0.47778 0.88944 0.05749 1.00000
Te56 Te 0.52222 0.11056 0.94251 1.00000
Te57 Te 0.90028 0.71266 0.97147 1.00000
Te58 Te 0.09972 0.28734 0.02853 1.00000
Te59 Te 0.09972 0.78734 0.47147 1.00000
Te60 Te 0.90028 0.21266 0.52853 1.00000
Te61 Te 0.56796 0.63305 0.79976 1.00000
Te62 Te 0.43204 0.36695 0.20024 1.00000
Te63 Te 0.43204 0.86695 0.29976 1.00000
Te64 Te 0.56796 0.13305 0.70024 1.00000
Te65 Te 0.80391 0.71563 0.44381 1.00000
Te66 Te 0.19609 0.28437 0.55619 1.00000
Te67 Te 0.19609 0.78437 0.94381 1.00000
Te68 Te 0.80391 0.21563 0.05619 1.00000
