Zn5Cr20(GaS10)4

Alexandria ALEX

Alex-ID: agm018358024 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式

Zn5Cr20(GaS10)4

Alex-ID

agm018358024

元素数

位点数

空间群

I-4 (#82)

晶系

tetragonal

体积

1,256.66

Å³

晶胞参数 a

12.2683

晶胞参数 b

12.2683

晶胞参数 c

12.2683

α 角

99.60

β 角

99.60

γ 角

131.79

组成

元素组成（原子分数）

组成信息

化学式

Zn5Cr20(GaS10)4

5.00 · 7.2%

20.00 · 29.0%

4.00 · 5.8%

40.00 · 58.0%

能量与稳定性

凸包上方能量

0.0010

eV/atom

形成能

-1.1097

eV/atom

校正后总能量

-452.6409

原始总能量

-426.1025

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

6.5075

总磁矩

58.3737

μB

其他信息

原型 ID

A4B5C20D40_0_spg82

分解产物

ZnCr5GaS10 Zn(CrS2)2 CrGa4 GaS

计算时间

2024-11-01 10:17:01.251125

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: agm018358024).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm018358024
data_agm018358024
_cell_length_a     12.26831
_cell_length_b     12.26831
_cell_length_c     12.26831
_cell_angle_alpha  99.60089
_cell_angle_beta   99.60089
_cell_angle_gamma  131.79227
_cell_volume       1256.66257
_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
  Zn1 Zn 0.09904 0.69882 0.79903 1.00000
  Zn2 Zn 0.69999 0.90096 0.59978 1.00000
  Zn3 Zn 0.30118 0.10021 0.40022 1.00000
  Zn4 Zn 0.89979 0.30001 0.20097 1.00000
  Zn5 Zn 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.82475 0.77956 0.34709 1.00000
  Cr2 Cr 0.42450 0.97402 0.15005 1.00000
  Cr3 Cr 0.02746 0.18069 0.94884 1.00000
  Cr4 Cr 0.62499 0.37914 0.75002 1.00000
  Cr5 Cr 0.22539 0.57605 0.54980 1.00000
  Cr6 Cr 0.02598 0.17602 0.45048 1.00000
  Cr7 Cr 0.62086 0.37088 0.24584 1.00000
  Cr8 Cr 0.22044 0.56754 0.04519 1.00000
  Cr9 Cr 0.81931 0.76814 0.84676 1.00000
  Cr10 Cr 0.42395 0.97374 0.64934 1.00000
  Cr11 Cr 0.92138 0.97254 0.15324 1.00000
  Cr12 Cr 0.52234 0.17525 0.95481 1.00000
  Cr13 Cr 0.12504 0.37501 0.75416 1.00000
  Cr14 Cr 0.72554 0.57550 0.54952 1.00000
  Cr15 Cr 0.32440 0.77461 0.35066 1.00000
  Cr16 Cr 0.62912 0.87496 0.24998 1.00000
  Cr17 Cr 0.23186 0.07862 0.05116 1.00000
  Cr18 Cr 0.82398 0.27446 0.84995 1.00000
  Cr19 Cr 0.43246 0.47766 0.65291 1.00000
  Cr20 Cr 0.02626 0.67560 0.45020 1.00000
  Ga1 Ga 0.15133 0.05172 0.70222 1.00000
  Ga2 Ga 0.34950 0.44911 0.29778 1.00000
  Ga3 Ga 0.94828 0.65050 0.09961 1.00000
  Ga4 Ga 0.55089 0.84867 0.90039 1.00000
  S1 S 0.37633 0.63832 0.24443 1.00000
  S2 S 0.97600 0.83913 0.04555 1.00000
  S3 S 0.57575 0.03799 0.84665 1.00000
  S4 S 0.17985 0.24134 0.64733 1.00000
  S5 S 0.77771 0.44063 0.44530 1.00000
  S6 S 0.55937 0.00468 0.33708 1.00000
  S7 S 0.16087 0.20642 0.13687 1.00000
  S8 S 0.75866 0.40598 0.93850 1.00000
  S9 S 0.36168 0.60611 0.73801 1.00000
  S10 S 0.96201 0.80867 0.53777 1.00000
  S11 S 0.46748 0.82015 0.06150 1.00000
  S12 S 0.06955 0.02400 0.86313 1.00000
  S13 S 0.66759 0.22229 0.66292 1.00000
  S14 S 0.27090 0.42425 0.46223 1.00000
  S15 S 0.86810 0.62367 0.26199 1.00000
  S16 S 0.19133 0.72910 0.15335 1.00000
  S17 S 0.79358 0.93045 0.95445 1.00000
  S18 S 0.39389 0.13190 0.75557 1.00000
  S19 S 0.99532 0.33241 0.55470 1.00000
  S20 S 0.59402 0.53252 0.35267 1.00000
  S21 S 0.87407 0.11169 0.25573 1.00000
  S22 S 0.47240 0.30982 0.05418 1.00000
  S23 S 0.07009 0.50858 0.85330 1.00000
  S24 S 0.67406 0.71139 0.65313 1.00000
  S25 S 0.27365 0.91065 0.45439 1.00000
  S26 S 0.69018 0.74437 0.16258 1.00000
  S27 S 0.28861 0.94174 0.96267 1.00000
  S28 S 0.88831 0.14404 0.76238 1.00000
  S29 S 0.49142 0.34472 0.56151 1.00000
  S30 S 0.08935 0.54374 0.36299 1.00000
  S31 S 0.78321 0.92991 0.43849 1.00000
  S32 S 0.38166 0.12593 0.23762 1.00000
  S33 S 0.97907 0.32594 0.03733 1.00000
  S34 S 0.58179 0.52760 0.83742 1.00000
  S35 S 0.18074 0.72635 0.63701 1.00000
  S36 S 0.05826 0.02093 0.34687 1.00000
  S37 S 0.65528 0.21679 0.14670 1.00000
  S38 S 0.25563 0.41821 0.94582 1.00000
  S39 S 0.85596 0.61834 0.74427 1.00000
  S40 S 0.45626 0.81926 0.54561 1.00000

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