Sr2NiTe4(BrO5)2

Alexandria ALEX

Alex-ID: agm010750820 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr2NiTe4(BrO5)2

Alex-ID

agm010750820

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

361.07

Å³

晶胞参数 a

5.6447

晶胞参数 b

7.6247

晶胞参数 c

8.9758

α 角

75.43

β 角

80.01

γ 角

76.67

组成

元素组成（原子分数）

组成信息

化学式

Sr2NiTe4(BrO5)2

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

2.00 · 10.5%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8330

eV/atom

校正后总能量

-109.4839

原始总能量

-100.2970

电子结构

间接带隙

3.0589

直接带隙

3.1172

费米能级态密度

0.0000

总磁矩

1.9975

μB

其他信息

原型 ID

AB2C2D4E10_9_spg2

分解产物

Sr2NiTe4(BrO5)2

计算时间

2024-11-17 06:33:45.369581

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: agm010750820).

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 agm010750820
data_agm010750820
_cell_length_a     5.64473
_cell_length_b     7.62475
_cell_length_c     8.97576
_cell_angle_alpha  75.42932
_cell_angle_beta   80.01011
_cell_angle_gamma  76.66770
_cell_volume       361.06801
_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 0.83558 0.88656 0.88833 1.00000
  Sr2 Sr 0.16442 0.11344 0.11167 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.38389 0.17392 0.60643 1.00000
  Te2 Te 0.39727 0.60568 0.13991 1.00000
  Te3 Te 0.60273 0.39432 0.86009 1.00000
  Te4 Te 0.61611 0.82608 0.39357 1.00000
  Br1 Br 0.86846 0.36145 0.37164 1.00000
  Br2 Br 0.13154 0.63855 0.62836 1.00000
  O1 O 0.67541 0.58655 0.97861 1.00000
  O2 O 0.34835 0.03836 0.38400 1.00000
  O3 O 0.19375 0.80516 0.02875 1.00000
  O4 O 0.11343 0.05793 0.68177 1.00000
  O5 O 0.80625 0.19484 0.97125 1.00000
  O6 O 0.32459 0.41345 0.02139 1.00000
  O7 O 0.55913 0.81478 0.18311 1.00000
  O8 O 0.65165 0.96164 0.61600 1.00000
  O9 O 0.88657 0.94207 0.31823 1.00000
  O10 O 0.44087 0.18522 0.81689 1.00000

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