NaCa3Si2(O4F)2

Alexandria ALEX

Alex-ID: agm010741586 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NaCa3Si2(O4F)2

Alex-ID

agm010741586

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

439.85

Å³

晶胞参数 a

9.1202

晶胞参数 b

9.1202

晶胞参数 c

11.6957

α 角

55.76

β 角

55.76

γ 角

34.00

组成

元素组成（原子分数）

组成信息

化学式

NaCa3Si2(O4F)2

2.00 · 6.3%

6.00 · 18.8%

4.00 · 12.5%

16.00 · 50.0%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.1899

eV/atom

形成能

-3.0168

eV/atom

校正后总能量

-217.8946

原始总能量

-206.6580

电子结构

间接带隙

0.0000

直接带隙

0.0039

费米能级态密度

18.6763

总磁矩

2.1743

μB

其他信息

原型 ID

AB2C2D3E8_9_spg15

分解产物

NaO4 Ca4Si2O7F2 CaSiO3 NaF CaF2

计算时间

2024-07-12 23:58:34.549728

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: agm010741586).

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 agm010741586
data_agm010741586
_cell_length_a     9.12020
_cell_length_b     9.12020
_cell_length_c     11.69566
_cell_angle_alpha  55.75676
_cell_angle_beta   55.75676
_cell_angle_gamma  34.00041
_cell_volume       439.85498
_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
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Ca1 Ca 0.12655 0.57480 0.20941 1.00000
  Ca2 Ca 0.42520 0.87345 0.29059 1.00000
  Ca3 Ca 0.87345 0.42520 0.79059 1.00000
  Ca4 Ca 0.76543 0.23457 0.25000 1.00000
  Ca5 Ca 0.23457 0.76543 0.75000 1.00000
  Ca6 Ca 0.57480 0.12655 0.70941 1.00000
  Si1 Si 0.67928 0.10164 0.99421 1.00000
  Si2 Si 0.89836 0.32072 0.50579 1.00000
  Si3 Si 0.10164 0.67928 0.49421 1.00000
  Si4 Si 0.32072 0.89836 0.00579 1.00000
  O1 O 0.11415 0.27473 0.35996 1.00000
  O2 O 0.88585 0.72527 0.64004 1.00000
  O3 O 0.00353 0.77654 0.36275 1.00000
  O4 O 0.94967 0.04533 0.94261 1.00000
  O5 O 0.05033 0.95467 0.05739 1.00000
  O6 O 0.95467 0.05033 0.55739 1.00000
  O7 O 0.39213 0.41325 0.99635 1.00000
  O8 O 0.60787 0.58675 0.00365 1.00000
  O9 O 0.58675 0.60787 0.50365 1.00000
  O10 O 0.41325 0.39213 0.49635 1.00000
  O11 O 0.99647 0.22346 0.63725 1.00000
  O12 O 0.77654 0.00353 0.86275 1.00000
  O13 O 0.27473 0.11415 0.85996 1.00000
  O14 O 0.22346 0.99647 0.13725 1.00000
  O15 O 0.72527 0.88585 0.14004 1.00000
  O16 O 0.04533 0.94967 0.44261 1.00000
  F1 F 0.50367 0.23799 0.27986 1.00000
  F2 F 0.23799 0.50367 0.77986 1.00000
  F3 F 0.76201 0.49633 0.22014 1.00000
  F4 F 0.49633 0.76201 0.72014 1.00000

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