ZrTe7SeCl6
Alexandria ALEXAlex-ID: agm005274221 · 空间群: P2_1/c (#14)
基础信息
化学式
ZrTe7SeCl6
Alex-ID
agm005274221
元素数
4
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,127.13
ų
晶胞参数 a
12.0681
Å
晶胞参数 b
12.0223
Å
晶胞参数 c
15.7854
Å
α 角
68.24
°
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
ZrTe7SeCl6
Zr
4.00 · 6.7%
Te
28.00 · 46.7%
Se
4.00 · 6.7%
Cl
24.00 · 40.0%
能量与稳定性
凸包上方能量
0.0010
eV/atom
形成能
-0.9353
eV/atom
校正后总能量
-222.3295
eV
原始总能量
-222.3295
eV
电子结构
间接带隙
1.0463
eV
直接带隙
1.0463
eV
费米能级态密度
-0.1213
总磁矩
0.0000
μB
其他信息
原型 ID
ABC6D7_4_spg14
分解产物
TeSe Zr(Te2Cl3)2 Te
计算时间
2023-03-17 06:47:06.544084
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: agm005274221).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005274221
data_agm005274221
_cell_length_a 12.06813
_cell_length_b 12.02225
_cell_length_c 15.78542
_cell_angle_alpha 68.24483
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2127.12583
_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
Zr1 Zr 0.71217 0.79378 0.10738 1.00000
Zr2 Zr 0.28783 0.20622 0.89262 1.00000
Zr3 Zr 0.21217 0.20622 0.39262 1.00000
Zr4 Zr 0.78783 0.79378 0.60738 1.00000
Te1 Te 0.23418 0.86108 0.16387 1.00000
Te2 Te 0.76582 0.13892 0.83613 1.00000
Te3 Te 0.73418 0.13892 0.33613 1.00000
Te4 Te 0.26582 0.86108 0.66387 1.00000
Te5 Te 0.00073 0.73777 0.35065 1.00000
Te6 Te 0.99927 0.26223 0.64935 1.00000
Te7 Te 0.50073 0.26223 0.14935 1.00000
Te8 Te 0.49927 0.73777 0.85065 1.00000
Te9 Te 0.35717 0.87136 0.30848 1.00000
Te10 Te 0.64283 0.12864 0.69152 1.00000
Te11 Te 0.85717 0.12864 0.19152 1.00000
Te12 Te 0.14283 0.87136 0.80848 1.00000
Te13 Te 0.64564 0.36114 0.23789 1.00000
Te14 Te 0.35436 0.63886 0.76211 1.00000
Te15 Te 0.14564 0.63886 0.26211 1.00000
Te16 Te 0.85436 0.36114 0.73789 1.00000
Te17 Te 0.66426 0.19590 0.05066 1.00000
Te18 Te 0.33574 0.80410 0.94934 1.00000
Te19 Te 0.16426 0.80410 0.44934 1.00000
Te20 Te 0.83574 0.19590 0.55066 1.00000
Te21 Te 0.96062 0.35463 0.13353 1.00000
Te22 Te 0.03938 0.64537 0.86647 1.00000
Te23 Te 0.46062 0.64537 0.36647 1.00000
Te24 Te 0.53938 0.35463 0.63353 1.00000
Te25 Te 0.44343 0.64040 0.54395 1.00000
Te26 Te 0.55657 0.35960 0.45605 1.00000
Te27 Te 0.94343 0.35960 0.95605 1.00000
Te28 Te 0.05657 0.64040 0.04395 1.00000
Se1 Se 0.76729 0.40665 0.45726 1.00000
Se2 Se 0.23271 0.59335 0.54274 1.00000
Se3 Se 0.26729 0.59335 0.04274 1.00000
Se4 Se 0.73271 0.40665 0.95726 1.00000
Cl1 Cl 0.88777 0.90524 0.46078 1.00000
Cl2 Cl 0.11223 0.09476 0.53922 1.00000
Cl3 Cl 0.38777 0.09476 0.03922 1.00000
Cl4 Cl 0.61223 0.90524 0.96078 1.00000
Cl5 Cl 0.69966 0.66904 0.53093 1.00000
Cl6 Cl 0.30034 0.33096 0.46907 1.00000
Cl7 Cl 0.19966 0.33096 0.96907 1.00000
Cl8 Cl 0.80034 0.66904 0.03093 1.00000
Cl9 Cl 0.86680 0.93815 0.05954 1.00000
Cl10 Cl 0.13320 0.06185 0.94046 1.00000
Cl11 Cl 0.36680 0.06185 0.44046 1.00000
Cl12 Cl 0.63320 0.93815 0.55954 1.00000
Cl13 Cl 0.62836 0.92502 0.18324 1.00000
Cl14 Cl 0.37164 0.07498 0.81676 1.00000
Cl15 Cl 0.12836 0.07498 0.31676 1.00000
Cl16 Cl 0.87164 0.92502 0.68324 1.00000
Cl17 Cl 0.80427 0.66777 0.25303 1.00000
Cl18 Cl 0.19573 0.33223 0.74697 1.00000
Cl19 Cl 0.30427 0.33223 0.24697 1.00000
Cl20 Cl 0.69573 0.66777 0.75303 1.00000
Cl21 Cl 0.54794 0.65668 0.15456 1.00000
Cl22 Cl 0.45206 0.34332 0.84544 1.00000
Cl23 Cl 0.04794 0.34332 0.34544 1.00000
Cl24 Cl 0.95206 0.65668 0.65456 1.00000
