Sr(AcPb)4

Alexandria ALEX

Alex-ID: agm003594863 · 空间群: P4_2/n (#86)

Alexandria Database API

基础信息

化学式

Sr(AcPb)4

Alex-ID

agm003594863

元素数

位点数

空间群

P4_2/n (#86)

晶系

tetragonal

体积

770.89

Å³

晶胞参数 a

6.8609

晶胞参数 b

10.6000

晶胞参数 c

10.6000

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(AcPb)4

2.00 · 11.1%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.2254

eV/atom

形成能

-0.3385

eV/atom

校正后总能量

-72.0056

原始总能量

-72.0056

电子结构

间接带隙

0.0000

直接带隙

0.0350

费米能级态密度

18.2408

总磁矩

-0.0001

μB

其他信息

原型 ID

AB4C4_177_spg86

分解产物

Sr3(AcPb2)2 Ac5Pb4

计算时间

2022-04-06 01:27:34.490649

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: agm003594863).

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 agm003594863
data_agm003594863
_cell_length_a     6.86087
_cell_length_b     10.60004
_cell_length_c     10.60004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       770.89315
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.38059 0.32466 0.90620 1.00000
  Ac2 Ac 0.88059 0.59380 0.82466 1.00000
  Ac3 Ac 0.38059 0.67534 0.09380 1.00000
  Ac4 Ac 0.11941 0.17534 0.59380 1.00000
  Ac5 Ac 0.61941 0.90620 0.67534 1.00000
  Ac6 Ac 0.11941 0.82466 0.40620 1.00000
  Ac7 Ac 0.88059 0.40620 0.17534 1.00000
  Ac8 Ac 0.61941 0.09380 0.32466 1.00000
  Pb1 Pb 0.62210 0.77308 0.37401 1.00000
  Pb2 Pb 0.62210 0.22692 0.62599 1.00000
  Pb3 Pb 0.12210 0.87401 0.72692 1.00000
  Pb4 Pb 0.87790 0.27308 0.87401 1.00000
  Pb5 Pb 0.87790 0.72692 0.12599 1.00000
  Pb6 Pb 0.37790 0.37401 0.22692 1.00000
  Pb7 Pb 0.37790 0.62599 0.77308 1.00000
  Pb8 Pb 0.12210 0.12599 0.27308 1.00000

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