Ca3Al2H6S(OF)8

Alexandria ALEX

Alex-ID: agm003280010 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ca3Al2H6S(OF)8

Alex-ID

agm003280010

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

617.99

Å³

晶胞参数 a

8.2979

晶胞参数 b

8.2979

晶胞参数 c

10.0707

α 角

87.09

β 角

87.09

γ 角

63.23

组成

元素组成（原子分数）

组成信息

化学式

Ca3Al2H6S(OF)8

6.00 · 10.7%

4.00 · 7.1%

12.00 · 21.4%

2.00 · 3.6%

16.00 · 28.6%

能量与稳定性

凸包上方能量

0.0004

eV/atom

形成能

-2.9014

eV/atom

校正后总能量

-338.6657

原始总能量

-326.1021

电子结构

间接带隙

5.7477

直接带隙

5.7558

费米能级态密度

0.0000

总磁矩

0.1474

μB

其他信息

原型 ID

AB2C3D6E8F8_0_spg15

分解产物

CaAlF5 AlHO2 H2O CaF2 CaSO4

计算时间

2022-04-26 23:21:41.706656

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: agm003280010).

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 agm003280010
data_agm003280010
_cell_length_a     8.29793
_cell_length_b     8.29793
_cell_length_c     10.07073
_cell_angle_alpha  87.09132
_cell_angle_beta   87.09132
_cell_angle_gamma  63.22754
_cell_volume       617.99302
_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 0.03027 0.96973 0.25000 1.00000
  Ca2 Ca 0.96973 0.03027 0.75000 1.00000
  Ca3 Ca 0.46555 0.02775 0.30716 1.00000
  Ca4 Ca 0.97225 0.53445 0.19284 1.00000
  Ca5 Ca 0.53445 0.97225 0.69284 1.00000
  Ca6 Ca 0.02775 0.46555 0.80716 1.00000
  Al1 Al 0.90010 0.69711 0.51311 1.00000
  Al2 Al 0.30289 0.09990 0.98689 1.00000
  Al3 Al 0.69711 0.90010 0.01311 1.00000
  Al4 Al 0.09990 0.30289 0.48689 1.00000
  H1 H 0.50624 0.23126 0.07537 1.00000
  H2 H 0.76874 0.49376 0.42463 1.00000
  H3 H 0.49376 0.76874 0.92463 1.00000
  H4 H 0.23126 0.50624 0.57537 1.00000
  H5 H 0.42241 0.68670 0.36941 1.00000
  H6 H 0.31330 0.57759 0.13059 1.00000
  H7 H 0.57759 0.31330 0.63059 1.00000
  H8 H 0.68670 0.42241 0.86941 1.00000
  H9 H 0.30654 0.82291 0.47954 1.00000
  H10 H 0.17709 0.69346 0.02046 1.00000
  H11 H 0.69346 0.17709 0.52046 1.00000
  H12 H 0.82291 0.30654 0.97954 1.00000
  S1 S 0.34516 0.65484 0.75000 1.00000
  S2 S 0.65484 0.34516 0.25000 1.00000
  O1 O 0.49679 0.11768 0.06511 1.00000
  O2 O 0.88232 0.50321 0.43489 1.00000
  O3 O 0.50321 0.88232 0.93489 1.00000
  O4 O 0.11768 0.49679 0.56511 1.00000
  O5 O 0.33313 0.81498 0.38325 1.00000
  O6 O 0.18502 0.66687 0.11675 1.00000
  O7 O 0.66687 0.18502 0.61675 1.00000
  O8 O 0.81498 0.33313 0.88325 1.00000
  O9 O 0.51940 0.40433 0.14469 1.00000
  O10 O 0.16645 0.68077 0.81199 1.00000
  O11 O 0.48060 0.59567 0.85531 1.00000
  O12 O 0.40433 0.51940 0.64469 1.00000
  O13 O 0.68077 0.16645 0.31199 1.00000
  O14 O 0.83355 0.31923 0.18801 1.00000
  O15 O 0.31923 0.83355 0.68801 1.00000
  O16 O 0.59567 0.48060 0.35531 1.00000
  F1 F 0.74047 0.98107 0.84826 1.00000
  F2 F 0.20544 0.32248 0.32131 1.00000
  F3 F 0.32248 0.20544 0.82131 1.00000
  F4 F 0.79456 0.67752 0.67869 1.00000
  F5 F 0.66770 0.86477 0.47578 1.00000
  F6 F 0.13523 0.33230 0.02422 1.00000
  F7 F 0.33230 0.13523 0.52422 1.00000
  F8 F 0.86477 0.66770 0.97578 1.00000
  F9 F 0.86144 0.95686 0.07872 1.00000
  F10 F 0.04314 0.13856 0.42128 1.00000
  F11 F 0.13856 0.04314 0.92128 1.00000
  F12 F 0.95686 0.86144 0.57872 1.00000
  F13 F 0.25953 0.01893 0.15174 1.00000
  F14 F 0.98107 0.74047 0.34826 1.00000
  F15 F 0.01893 0.25953 0.65174 1.00000
  F16 F 0.67752 0.79456 0.17869 1.00000

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