Sr3CaHo2(OsO6)2

Alexandria ALEX

Alex-ID: agm010791955 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr3CaHo2(OsO6)2

Alex-ID

agm010791955

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

278.49

Å³

晶胞参数 a

5.7792

晶胞参数 b

5.8423

晶胞参数 c

8.2495

α 角

90.76

β 角

90.48

γ 角

90.41

组成

元素组成（原子分数）

组成信息

化学式

Sr3CaHo2(OsO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0262

eV/atom

形成能

-2.8879

eV/atom

校正后总能量

-155.9442

原始总能量

-147.5167

电子结构

间接带隙

0.1446

直接带隙

0.1446

费米能级态密度

0.9876

总磁矩

6.0156

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Sr2(OsO3)3 Sr2HoOsO6 Sr2CaOsO6 Ho2O3 Os

计算时间

2024-12-19 12:26:48

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: agm010791955).

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 agm010791955
data_agm010791955
_cell_length_a     5.77920
_cell_length_b     5.84234
_cell_length_c     8.24947
_cell_angle_alpha  90.75596
_cell_angle_beta   90.47506
_cell_angle_gamma  90.41138
_cell_volume       278.49444
_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 0.75177 0.74355 0.50686 1.00000
  Sr2 Sr 0.25529 0.23680 0.00511 1.00000
  Sr3 Sr 0.24857 0.25597 0.49379 1.00000
  Ca1 Ca 0.73272 0.77241 0.99062 1.00000
  Ho1 Ho 0.75438 0.25165 0.75180 1.00000
  Ho2 Ho 0.24441 0.74827 0.24804 1.00000
  Os1 Os 0.74630 0.25102 0.24800 1.00000
  Os2 Os 0.25442 0.74862 0.75217 1.00000
  O1 O 0.20692 0.70548 0.51422 1.00000
  O2 O 0.70291 0.18646 0.01315 1.00000
  O3 O 0.03161 0.06348 0.24713 1.00000
  O4 O 0.54482 0.56643 0.75354 1.00000
  O5 O 0.79376 0.30020 0.48576 1.00000
  O6 O 0.31220 0.79419 0.98781 1.00000
  O7 O 0.96676 0.93283 0.76358 1.00000
  O8 O 0.46011 0.43686 0.25240 1.00000
  O9 O 0.44382 0.02787 0.71020 1.00000
  O10 O 0.92578 0.53559 0.19577 1.00000
  O11 O 0.55423 0.97529 0.29259 1.00000
  O12 O 0.06923 0.46704 0.78747 1.00000

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