Rb5Nb2S4Br9

Alexandria ALEX

Alex-ID: agm009604202 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Rb5Nb2S4Br9

Alex-ID

agm009604202

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

674.77

Å³

晶胞参数 a

10.6177

晶胞参数 b

10.6177

晶胞参数 c

10.6177

α 角

138.36

β 角

119.53

γ 角

76.10

组成

元素组成（原子分数）

组成信息

化学式

Rb5Nb2S4Br9

5.00 · 25.0%

2.00 · 10.0%

4.00 · 20.0%

9.00 · 45.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4299

eV/atom

校正后总能量

-85.1408

原始总能量

-82.4869

电子结构

间接带隙

1.7657

直接带隙

1.7683

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5D9_2_spg71

分解产物

Nb(SBr)2 RbBr

计算时间

2024-12-12 06:45:20

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: agm009604202).

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 agm009604202
data_agm009604202
_cell_length_a     10.61775
_cell_length_b     10.61775
_cell_length_c     10.61775
_cell_angle_alpha  138.36418
_cell_angle_beta   119.53065
_cell_angle_gamma  76.09741
_cell_volume       674.76665
_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
  Rb1 Rb 0.11481 0.83568 0.27913 1.00000
  Rb2 Rb 0.55656 0.83568 0.72087 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.88519 0.16432 0.72087 1.00000
  Rb5 Rb 0.44344 0.16432 0.27913 1.00000
  Nb1 Nb 0.91242 0.41242 0.50000 1.00000
  Nb2 Nb 0.08758 0.58758 0.50000 1.00000
  S1 S 0.09445 0.73518 0.82963 1.00000
  S2 S 0.90555 0.73518 0.64073 1.00000
  S3 S 0.90555 0.26482 0.17037 1.00000
  S4 S 0.09445 0.26482 0.35927 1.00000
  Br1 Br 0.79329 0.04892 0.25563 1.00000
  Br2 Br 0.38501 0.62965 0.75536 1.00000
  Br3 Br 0.12571 0.37035 0.75536 1.00000
  Br4 Br 0.79329 0.53765 0.74437 1.00000
  Br5 Br 0.20671 0.46235 0.25563 1.00000
  Br6 Br 0.87429 0.62965 0.24464 1.00000
  Br7 Br 0.20671 0.95108 0.74437 1.00000
  Br8 Br 0.50000 0.00000 0.50000 1.00000
  Br9 Br 0.61499 0.37035 0.24464 1.00000

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