RbSmF4

Alexandria ALEX

Alex-ID: agm080716878 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

RbSmF4

Alex-ID

agm080716878

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

453.99

Å³

晶胞参数 a

5.8501

晶胞参数 b

8.8219

晶胞参数 c

8.8413

α 角

84.25

β 角

90.01

γ 角

90.36

组成

元素组成（原子分数）

组成信息

化学式

RbSmF4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0177

eV/atom

形成能

-3.9757

eV/atom

校正后总能量

-140.9090

原始总能量

-140.9090

电子结构

间接带隙

6.0736

直接带隙

6.1024

费米能级态密度

0.0000

总磁矩

0.1611

μB

其他信息

原型 ID

ABC4_4617_spg1

分解产物

Rb2SmF5 RbSm3F10

计算时间

2025-02-23 16:49:54

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: agm080716878).

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 agm080716878
data_agm080716878
_cell_length_a     5.85015
_cell_length_b     8.82190
_cell_length_c     8.84134
_cell_angle_alpha  84.24914
_cell_angle_beta   90.00519
_cell_angle_gamma  90.35744
_cell_volume       453.99119
_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 0.02278 0.84147 0.85923 1.00000
  Rb2 Rb 0.01138 0.38208 0.34449 1.00000
  Rb3 Rb 0.50289 0.61167 0.09341 1.00000
  Rb4 Rb 0.52971 0.13464 0.61920 1.00000
  Sm1 Sm 0.53857 0.64200 0.56072 1.00000
  Sm2 Sm 0.46686 0.09308 0.10335 1.00000
  Sm3 Sm 0.03727 0.88063 0.38011 1.00000
  Sm4 Sm 0.04612 0.37047 0.86414 1.00000
  F1 F 0.53951 0.42163 0.46248 1.00000
  F2 F 0.19424 0.89665 0.14148 1.00000
  F3 F 0.98579 0.25855 0.64777 1.00000
  F4 F 0.96030 0.54780 0.02205 1.00000
  F5 F 0.33513 0.53481 0.76774 1.00000
  F6 F 0.60440 0.91183 0.97244 1.00000
  F7 F 0.76571 0.05269 0.27807 1.00000
  F8 F 0.28764 0.32647 0.08588 1.00000
  F9 F 0.74146 0.24373 0.97617 1.00000
  F10 F 0.24718 0.66188 0.37746 1.00000
  F11 F 0.25324 0.13866 0.88267 1.00000
  F12 F 0.77771 0.85912 0.57976 1.00000
  F13 F 0.28474 0.84736 0.58654 1.00000
  F14 F 0.83076 0.55077 0.71203 1.00000
  F15 F 0.76155 0.70049 0.34181 1.00000
  F16 F 0.27505 0.09150 0.34099 1.00000

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