Sr3YHf2(RhO6)2

Alexandria ALEX

Alex-ID: agm010746261 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr3YHf2(RhO6)2

Alex-ID

agm010746261

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

259.69

Å³

晶胞参数 a

5.6372

晶胞参数 b

5.7409

晶胞参数 c

8.0246

α 角

89.99

β 角

90.27

γ 角

90.07

组成

元素组成（原子分数）

组成信息

化学式

Sr3YHf2(RhO6)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

0.0473

eV/atom

形成能

-3.0189

eV/atom

校正后总能量

-166.0178

原始总能量

-157.5903

电子结构

间接带隙

0.0000

直接带隙

0.0141

费米能级态密度

12.6240

总磁矩

1.0554

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Sr3(RhO2)16 Sr2Rh3O8 SrHfO3 Sr(RhO2)2 Y2O3

计算时间

2024-04-08 08:50:09

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: agm010746261).

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 agm010746261
data_agm010746261
_cell_length_a     5.63725
_cell_length_b     5.74086
_cell_length_c     8.02460
_cell_angle_alpha  89.98953
_cell_angle_beta   90.26757
_cell_angle_gamma  90.06624
_cell_volume       259.69453
_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 0.48828 0.46164 0.25100 1.00000
  Sr2 Sr 0.00830 0.96897 0.24948 1.00000
  Sr3 Sr 0.50549 0.53691 0.74997 1.00000
  Y1 Y 0.98703 0.05910 0.75080 1.00000
  Hf1 Hf 0.00106 0.50489 0.49835 1.00000
  Hf2 Hf 0.49863 0.99706 0.00076 1.00000
  Rh1 Rh 0.00192 0.50062 0.99633 1.00000
  Rh2 Rh 0.49812 0.99944 0.50448 1.00000
  O1 O 0.72001 0.27666 0.54579 1.00000
  O2 O 0.80316 0.80029 0.94458 1.00000
  O3 O 0.29077 0.70839 0.03343 1.00000
  O4 O 0.21064 0.21003 0.47008 1.00000
  O5 O 0.29285 0.71253 0.46831 1.00000
  O6 O 0.20874 0.21266 0.03032 1.00000
  O7 O 0.72524 0.27429 0.95035 1.00000
  O8 O 0.80013 0.80053 0.55578 1.00000
  O9 O 0.56684 0.01088 0.25182 1.00000
  O10 O 0.93035 0.51951 0.24844 1.00000
  O11 O 0.39220 0.98672 0.74869 1.00000
  O12 O 0.07023 0.45889 0.75124 1.00000

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