CaY2Si2O7F2

Alexandria ALEX

Alex-ID: agm010707441 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaY2Si2O7F2

Alex-ID

agm010707441

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

371.98

Å³

晶胞参数 a

5.5087

晶胞参数 b

6.8640

晶胞参数 c

10.6352

α 角

100.23

β 角

100.19

γ 角

104.82

组成

元素组成（原子分数）

组成信息

化学式

CaY2Si2O7F2

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

0.0167

eV/atom

形成能

-3.7755

eV/atom

校正后总能量

-232.3605

原始总能量

-222.5284

电子结构

间接带隙

5.0103

直接带隙

5.0118

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

Y2Si2O7 CaF2

计算时间

2024-12-29 00:52:26

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: agm010707441).

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 agm010707441
data_agm010707441
_cell_length_a     5.50874
_cell_length_b     6.86402
_cell_length_c     10.63525
_cell_angle_alpha  100.23348
_cell_angle_beta   100.18848
_cell_angle_gamma  104.82322
_cell_volume       371.97809
_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
  Ca1 Ca 0.54618 0.44107 0.71308 1.00000
  Ca2 Ca 0.45382 0.55893 0.28692 1.00000
  Y1 Y 0.23932 0.78036 0.89833 1.00000
  Y2 Y 0.76068 0.21964 0.10167 1.00000
  Y3 Y 0.21459 0.84906 0.55615 1.00000
  Y4 Y 0.78541 0.15094 0.44385 1.00000
  Si1 Si 0.75639 0.95885 0.74054 1.00000
  Si2 Si 0.24361 0.04115 0.25946 1.00000
  Si3 Si 0.19158 0.28905 0.94516 1.00000
  Si4 Si 0.80842 0.71095 0.05484 1.00000
  O1 O 0.88232 0.12748 0.88591 1.00000
  O2 O 0.11768 0.87252 0.11409 1.00000
  O3 O 0.38185 0.14065 0.94911 1.00000
  O4 O 0.61815 0.85935 0.05089 1.00000
  O5 O 0.16246 0.39098 0.09038 1.00000
  O6 O 0.83754 0.60902 0.90962 1.00000
  O7 O 0.26221 0.44930 0.85263 1.00000
  O8 O 0.73779 0.55070 0.14737 1.00000
  O9 O 0.48355 0.78387 0.73764 1.00000
  O10 O 0.51645 0.21613 0.26236 1.00000
  O11 O 0.64961 0.07890 0.63161 1.00000
  O12 O 0.35039 0.92110 0.36839 1.00000
  O13 O 0.98164 0.85234 0.71344 1.00000
  O14 O 0.01836 0.14766 0.28656 1.00000
  F1 F 0.82186 0.81878 0.42478 1.00000
  F2 F 0.17814 0.18122 0.57522 1.00000
  F3 F 0.24788 0.55330 0.46007 1.00000
  F4 F 0.75212 0.44670 0.53993 1.00000

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