CaW5O7

Alexandria ALEX

Alex-ID: agm005289592 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

CaW5O7

Alex-ID

agm005289592

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

338.01

Å³

晶胞参数 a

5.7271

晶胞参数 b

5.7271

晶胞参数 c

18.8005

α 角

90.00

β 角

90.00

γ 角

146.76

组成

元素组成（原子分数）

组成信息

化学式

CaW5O7

2.00 · 7.7%

10.00 · 38.5%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.8297

eV/atom

形成能

-1.1475

eV/atom

校正后总能量

-232.7862

原始总能量

-179.4441

电子结构

间接带隙

0.0000

直接带隙

0.2168

费米能级态密度

3.3954

总磁矩

12.0747

μB

其他信息

原型 ID

AB5C7_26_spg63

分解产物

CaWO4 WO2 W

计算时间

2023-05-10 19:15:58.398092

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: agm005289592).

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 agm005289592
data_agm005289592
_cell_length_a     5.72707
_cell_length_b     5.72707
_cell_length_c     18.80049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.76025
_cell_volume       338.00854
_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 0.16644 0.83356 0.25000 1.00000
  Ca2 Ca 0.83356 0.16644 0.75000 1.00000
  W1 W 0.68654 0.31346 0.07278 1.00000
  W2 W 0.57226 0.42774 0.64891 1.00000
  W3 W 0.00000 0.00000 0.00000 1.00000
  W4 W 0.00000 0.00000 0.50000 1.00000
  W5 W 0.42774 0.57226 0.35109 1.00000
  W6 W 0.31346 0.68654 0.92722 1.00000
  W7 W 0.31346 0.68654 0.57278 1.00000
  W8 W 0.68654 0.31346 0.42722 1.00000
  W9 W 0.42774 0.57226 0.14891 1.00000
  W10 W 0.57226 0.42774 0.85109 1.00000
  O1 O 0.30134 0.69866 0.45235 1.00000
  O2 O 0.69866 0.30134 0.54765 1.00000
  O3 O 0.69866 0.30134 0.95235 1.00000
  O4 O 0.30134 0.69866 0.04765 1.00000
  O5 O 0.79873 0.20127 0.33076 1.00000
  O6 O 0.20127 0.79873 0.66924 1.00000
  O7 O 0.20127 0.79873 0.83076 1.00000
  O8 O 0.79873 0.20127 0.16924 1.00000
  O9 O 0.08116 0.91884 0.36532 1.00000
  O10 O 0.91884 0.08116 0.63468 1.00000
  O11 O 0.91884 0.08116 0.86532 1.00000
  O12 O 0.08116 0.91884 0.13468 1.00000
  O13 O 0.51364 0.48636 0.25000 1.00000
  O14 O 0.48636 0.51364 0.75000 1.00000

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