Rb3Na4Ge3BF22

Alexandria ALEX

Alex-ID: agm010965816 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

Rb3Na4Ge3BF22

Alex-ID

agm010965816

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

504.95

Å³

晶胞参数 a

10.6234

晶胞参数 b

10.6234

晶胞参数 c

10.6234

α 角

148.11

β 角

126.32

γ 角

63.81

组成

元素组成（原子分数）

组成信息

化学式

Rb3Na4Ge3BF22

3.00 · 9.1%

4.00 · 12.1%

3.00 · 9.1%

1.00 · 3.0%

22.00 · 66.7%

能量与稳定性

凸包上方能量

0.0028

eV/atom

形成能

-3.0786

eV/atom

校正后总能量

-161.5537

原始总能量

-161.5537

电子结构

间接带隙

5.8890

直接带隙

5.8890

费米能级态密度

0.0000

总磁矩

0.3370

μB

其他信息

原型 ID

AB3C3D4E22_0_spg44

分解产物

RbBF4 Na2GeF6 Rb2GeF6

计算时间

2024-08-25 14:13:08.828298

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: agm010965816).

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 agm010965816
data_agm010965816
_cell_length_a     10.62336
_cell_length_b     10.62336
_cell_length_c     10.62336
_cell_angle_alpha  148.11256
_cell_angle_beta   126.31592
_cell_angle_gamma  63.81157
_cell_volume       504.95017
_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 0.65064 0.87401 0.77663 1.00000
  Rb2 Rb 0.90262 0.12599 0.77663 1.00000
  Rb3 Rb 0.45224 0.50000 0.95224 1.00000
  Na1 Na 0.17589 0.82908 0.34681 1.00000
  Na2 Na 0.24595 0.64133 0.60461 1.00000
  Na3 Na 0.96328 0.35867 0.60461 1.00000
  Na4 Na 0.51773 0.17092 0.34681 1.00000
  Ge1 Ge 0.29653 0.28280 0.01372 1.00000
  Ge2 Ge 0.20654 0.00000 0.20654 1.00000
  Ge3 Ge 0.73092 0.71720 0.01372 1.00000
  B1 B 0.82636 0.50000 0.32636 1.00000
  F1 F 0.20935 0.43559 0.22115 1.00000
  F2 F 0.14191 0.70703 0.99578 1.00000
  F3 F 0.66778 0.87030 0.24642 1.00000
  F4 F 0.37612 0.12970 0.79748 1.00000
  F5 F 0.28874 0.29297 0.43488 1.00000
  F6 F 0.47577 0.27329 0.20248 1.00000
  F7 F 0.37612 0.57864 0.24642 1.00000
  F8 F 0.66778 0.42136 0.79748 1.00000
  F9 F 0.39870 0.00000 0.39870 1.00000
  F10 F 0.84430 0.43531 0.40899 1.00000
  F11 F 0.97367 0.56469 0.40899 1.00000
  F12 F 0.73906 0.69774 0.43680 1.00000
  F13 F 0.01964 0.00000 0.01964 1.00000
  F14 F 0.20935 0.98819 0.77376 1.00000
  F15 F 0.28874 0.85387 0.99578 1.00000
  F16 F 0.78556 0.56441 0.77376 1.00000
  F17 F 0.73906 0.30226 0.04132 1.00000
  F18 F 0.52965 0.70823 0.82142 1.00000
  F19 F 0.78556 0.01181 0.22115 1.00000
  F20 F 0.11318 0.29177 0.82142 1.00000
  F21 F 0.92920 0.72671 0.20248 1.00000
  F22 F 0.14191 0.14613 0.43488 1.00000

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