Sr2ZnCrClF7

Alexandria ALEX

Alex-ID: agm010902707 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Sr2ZnCrClF7

Alex-ID

agm010902707

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

376.43

Å³

晶胞参数 a

5.7235

晶胞参数 b

7.8919

晶胞参数 c

8.8492

α 角

70.34

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

Sr2ZnCrClF7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0738

eV/atom

形成能

-3.2905

eV/atom

校正后总能量

-129.9288

原始总能量

-125.9028

电子结构

间接带隙

2.4723

直接带隙

2.5087

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABCD2E7_3_spg11

分解产物

SrCrF4 SrZn2F6 SrF2 ZnCl2

计算时间

2024-04-21 21:05:38.180316

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: agm010902707).

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 agm010902707
data_agm010902707
_cell_length_a     5.72353
_cell_length_b     7.89194
_cell_length_c     8.84925
_cell_angle_alpha  70.34422
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.42681
_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
  Sr1 Sr 0.75000 0.33304 0.44239 1.00000
  Sr2 Sr 0.25000 0.66696 0.55761 1.00000
  Sr3 Sr 0.25000 0.64053 0.09125 1.00000
  Sr4 Sr 0.75000 0.35947 0.90875 1.00000
  Zn1 Zn 0.25000 0.18424 0.68435 1.00000
  Zn2 Zn 0.75000 0.81576 0.31565 1.00000
  Cr1 Cr 0.75000 0.83747 0.75227 1.00000
  Cr2 Cr 0.25000 0.16253 0.24773 1.00000
  Cl1 Cl 0.75000 0.89452 0.03690 1.00000
  Cl2 Cl 0.25000 0.10548 0.96310 1.00000
  F1 F 0.99691 0.35599 0.15319 1.00000
  F2 F 0.51607 0.03104 0.64933 1.00000
  F3 F 0.49751 0.61792 0.33029 1.00000
  F4 F 0.99751 0.38208 0.66971 1.00000
  F5 F 0.98393 0.03104 0.64933 1.00000
  F6 F 0.50249 0.38208 0.66971 1.00000
  F7 F 0.48393 0.96896 0.35067 1.00000
  F8 F 0.50309 0.35599 0.15319 1.00000
  F9 F 0.01607 0.96896 0.35067 1.00000
  F10 F 0.25000 0.29172 0.44014 1.00000
  F11 F 0.49691 0.64401 0.84681 1.00000
  F12 F 0.00309 0.64401 0.84681 1.00000
  F13 F 0.75000 0.70828 0.55986 1.00000
  F14 F 0.00249 0.61792 0.33029 1.00000

获取直接链接