Sr3NdNi2(WO6)2

Alexandria ALEX

Alex-ID: agm010831258 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr3NdNi2(WO6)2

Alex-ID

agm010831258

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

256.68

Å³

晶胞参数 a

5.6516

晶胞参数 b

5.6661

晶胞参数 c

8.0164

α 角

89.98

β 角

89.89

γ 角

89.18

组成

元素组成（原子分数）

组成信息

化学式

Sr3NdNi2(WO6)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

0.0584

eV/atom

形成能

-2.5672

eV/atom

校正后总能量

-158.1574

原始总能量

-136.6999

电子结构

间接带隙

2.0552

直接带隙

2.0624

费米能级态密度

0.0000

总磁矩

5.0000

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Nd2WO6 Sr2NiWO6 Ni

计算时间

2025-02-28 17:08:05

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: agm010831258).

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 agm010831258
data_agm010831258
_cell_length_a     5.65156
_cell_length_b     5.66614
_cell_length_c     8.01638
_cell_angle_alpha  89.97624
_cell_angle_beta   89.88755
_cell_angle_gamma  89.17753
_cell_volume       256.67799
_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 0.98952 0.03622 0.75179 1.00000
  Sr2 Sr 0.50045 0.52557 0.75439 1.00000
  Sr3 Sr 0.00768 0.96536 0.24851 1.00000
  Nd1 Nd 0.49796 0.45506 0.24170 1.00000
  Ni1 Ni 0.99896 0.50038 0.49996 1.00000
  Ni2 Ni 0.50042 0.99591 0.00078 1.00000
  W1 W 0.99748 0.50128 0.00007 1.00000
  W2 W 0.50249 0.99859 0.50025 1.00000
  O1 O 0.23239 0.21304 0.46035 1.00000
  O2 O 0.71284 0.29035 0.97459 1.00000
  O3 O 0.77741 0.79736 0.53043 1.00000
  O4 O 0.29187 0.70324 0.04548 1.00000
  O5 O 0.70070 0.27614 0.52875 1.00000
  O6 O 0.21443 0.23203 0.04316 1.00000
  O7 O 0.30690 0.72115 0.45518 1.00000
  O8 O 0.79577 0.77862 0.96691 1.00000
  O9 O 0.06261 0.48931 0.75249 1.00000
  O10 O 0.56492 0.02230 0.25854 1.00000
  O11 O 0.91223 0.51053 0.24971 1.00000
  O12 O 0.43297 0.98758 0.73695 1.00000

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