Sr(Bi2Rh)2

Alexandria ALEX

Alex-ID: agm005961995 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Sr(Bi2Rh)2

Alex-ID

agm005961995

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

720.35

Å³

晶胞参数 a

4.6120

晶胞参数 b

7.9189

晶胞参数 c

19.7238

α 角

90.00

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

Sr(Bi2Rh)2

4.00 · 14.3%

16.00 · 57.1%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0217

eV/atom

形成能

-0.3596

eV/atom

校正后总能量

-137.7330

原始总能量

-137.7330

电子结构

间接带隙

0.0000

直接带隙

0.0064

费米能级态密度

18.1317

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_3188_spg62

分解产物

Sr(BiRh)2 Bi2Rh Sr11Bi10

计算时间

2023-10-16 05:04:33

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: agm005961995).

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 agm005961995
data_agm005961995
_cell_length_a     4.61202
_cell_length_b     7.91886
_cell_length_c     19.72376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       720.35019
_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 0.99086 0.64309 1.00000
  Sr2 Sr 0.25000 0.00914 0.35691 1.00000
  Sr3 Sr 0.25000 0.49086 0.85691 1.00000
  Sr4 Sr 0.75000 0.50914 0.14309 1.00000
  Bi1 Bi 0.25000 0.27346 0.69804 1.00000
  Bi2 Bi 0.75000 0.72654 0.30196 1.00000
  Bi3 Bi 0.75000 0.77346 0.80196 1.00000
  Bi4 Bi 0.25000 0.22654 0.19804 1.00000
  Bi5 Bi 0.25000 0.68544 0.68017 1.00000
  Bi6 Bi 0.75000 0.31456 0.31983 1.00000
  Bi7 Bi 0.75000 0.18544 0.81983 1.00000
  Bi8 Bi 0.25000 0.81456 0.18017 1.00000
  Bi9 Bi 0.25000 0.13304 0.52975 1.00000
  Bi10 Bi 0.75000 0.86696 0.47025 1.00000
  Bi11 Bi 0.75000 0.63304 0.97025 1.00000
  Bi12 Bi 0.25000 0.36696 0.02975 1.00000
  Bi13 Bi 0.25000 0.48812 0.43299 1.00000
  Bi14 Bi 0.75000 0.51188 0.56701 1.00000
  Bi15 Bi 0.75000 0.98812 0.06701 1.00000
  Bi16 Bi 0.25000 0.01188 0.93299 1.00000
  Rh1 Rh 0.25000 0.75178 0.53655 1.00000
  Rh2 Rh 0.75000 0.24822 0.46345 1.00000
  Rh3 Rh 0.75000 0.25178 0.96345 1.00000
  Rh4 Rh 0.25000 0.74822 0.03655 1.00000
  Rh5 Rh 0.25000 0.97192 0.78194 1.00000
  Rh6 Rh 0.75000 0.02808 0.21806 1.00000
  Rh7 Rh 0.75000 0.47192 0.71806 1.00000
  Rh8 Rh 0.25000 0.52808 0.28194 1.00000

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