SrNd2Si2O7F2

Alexandria ALEX

Alex-ID: agm010705486 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrNd2Si2O7F2

Alex-ID

agm010705486

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

395.73

Å³

晶胞参数 a

5.2843

晶胞参数 b

6.9848

晶胞参数 c

11.8246

α 角

95.39

β 角

101.07

γ 角

110.24

组成

元素组成（原子分数）

组成信息

化学式

SrNd2Si2O7F2

2.00 · 7.1%

4.00 · 14.3%

14.00 · 50.0%

4.00 · 14.3%

能量与稳定性

凸包上方能量

0.0173

eV/atom

形成能

-3.7379

eV/atom

校正后总能量

-223.9175

原始总能量

-214.0855

电子结构

间接带隙

4.9916

直接带隙

4.9942

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D2E7_4_spg2

分解产物

SrF2 Nd2Si2O7

计算时间

2024-11-02 16:43:09.980907

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: agm010705486).

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 agm010705486
data_agm010705486
_cell_length_a     5.28427
_cell_length_b     6.98482
_cell_length_c     11.82456
_cell_angle_alpha  95.39202
_cell_angle_beta   101.06956
_cell_angle_gamma  110.23809
_cell_volume       395.73405
_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 0.58129 0.38068 0.74846 1.00000
  Sr2 Sr 0.41871 0.61932 0.25154 1.00000
  Nd1 Nd 0.31626 0.78679 0.87554 1.00000
  Nd2 Nd 0.68374 0.21321 0.12446 1.00000
  Nd3 Nd 0.18953 0.80546 0.54226 1.00000
  Nd4 Nd 0.81047 0.19454 0.45774 1.00000
  Si1 Si 0.77663 0.93704 0.72274 1.00000
  Si2 Si 0.22337 0.06296 0.27726 1.00000
  Si3 Si 0.13413 0.25308 0.93361 1.00000
  Si4 Si 0.86587 0.74692 0.06639 1.00000
  O1 O 0.82118 0.07286 0.85553 1.00000
  O2 O 0.17882 0.92714 0.14447 1.00000
  O3 O 0.36975 0.14644 0.94296 1.00000
  O4 O 0.63025 0.85356 0.05704 1.00000
  O5 O 0.10349 0.32790 0.06319 1.00000
  O6 O 0.89651 0.67210 0.93681 1.00000
  O7 O 0.20762 0.42807 0.84981 1.00000
  O8 O 0.79238 0.57193 0.15019 1.00000
  O9 O 0.50103 0.72383 0.70896 1.00000
  O10 O 0.49897 0.27617 0.29104 1.00000
  O11 O 0.66789 0.06278 0.62644 1.00000
  O12 O 0.33211 0.93722 0.37356 1.00000
  O13 O 0.05745 0.89622 0.71583 1.00000
  O14 O 0.94255 0.10378 0.28417 1.00000
  F1 F 0.77198 0.81509 0.43959 1.00000
  F2 F 0.22802 0.18491 0.56041 1.00000
  F3 F 0.13815 0.51138 0.41232 1.00000
  F4 F 0.86185 0.48862 0.58768 1.00000

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