Sm(ReO4)3

Alexandria ALEX

Alex-ID: agm080214594 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sm(ReO4)3

Alex-ID

agm080214594

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

337.11

Å³

晶胞参数 a

5.9713

晶胞参数 b

7.4214

晶胞参数 c

9.7338

α 角

118.52

β 角

90.42

γ 角

113.46

组成

元素组成（原子分数）

组成信息

化学式

Sm(ReO4)3

1.00 · 6.3%

3.00 · 18.8%

12.00 · 75.0%

能量与稳定性

凸包上方能量

0.0251

eV/atom

形成能

-2.4789

eV/atom

校正后总能量

-141.2282

原始总能量

-132.8007

电子结构

间接带隙

3.6006

直接带隙

3.6485

费米能级态密度

0.0000

总磁矩

0.2279

μB

其他信息

原型 ID

AB3C12_473_spg1

分解产物

Sm(ReO4)3

计算时间

2025-03-10 18:37:31.934532

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: agm080214594).

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 agm080214594
data_agm080214594
_cell_length_a     5.97134
_cell_length_b     7.42143
_cell_length_c     9.73382
_cell_angle_alpha  118.52156
_cell_angle_beta   90.42058
_cell_angle_gamma  113.45544
_cell_volume       337.10598
_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
  Sm1 Sm 0.03148 0.00049 0.98105 1.00000
  Re1 Re 0.72839 0.38968 0.27879 1.00000
  Re2 Re 0.36492 0.66386 0.04973 1.00000
  Re3 Re 0.50055 0.94607 0.67672 1.00000
  O1 O 0.75218 0.96117 0.78713 1.00000
  O2 O 0.46178 0.85308 0.25493 1.00000
  O3 O 0.14619 0.71576 0.97002 1.00000
  O4 O 0.61057 0.17968 0.65203 1.00000
  O5 O 0.26326 0.95213 0.78513 1.00000
  O6 O 0.78578 0.50425 0.48443 1.00000
  O7 O 0.88437 0.21706 0.18909 1.00000
  O8 O 0.37762 0.69500 0.48829 1.00000
  O9 O 0.83697 0.61148 0.24043 1.00000
  O10 O 0.63144 0.71764 0.96865 1.00000
  O11 O 0.22420 0.37824 0.00634 1.00000
  O12 O 0.40030 0.21441 0.18723 1.00000

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