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Cs2Ga3As5O18

Alexandria ALEX

Alex-ID: agm005280106 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Cs2Ga3As5O18
Alex-ID
agm005280106
元素数
4
位点数
56
空间群
C2/c (#15)
晶系
monoclinic
体积
911.36
ų
晶胞参数 a
14.0329
Å
晶胞参数 b
14.0329
Å
晶胞参数 c
12.7219
Å
α 角
85.76
°
β 角
85.76
°
γ 角
21.40
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2Ga3As5O18
Cs
4.00 · 7.1%
Ga
6.00 · 10.7%
As
10.00 · 17.9%
O
36.00 · 64.3%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-1.9424
eV/atom
校正后总能量
-355.3678
eV
原始总能量
-330.0853
eV

电子结构

间接带隙
2.4275
eV
直接带隙
2.5065
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5D18_7_spg15

分解产物

GaAsO4 Cs3Ga2(AsO4)3 CsAs3O8

计算时间

2023-05-02 16:36:06.606594

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: agm005280106).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005280106
data_agm005280106
_cell_length_a     14.03289
_cell_length_b     14.03289
_cell_length_c     12.72191
_cell_angle_alpha  85.75770
_cell_angle_beta   85.75770
_cell_angle_gamma  21.39655
_cell_volume       911.36448
_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
  Cs1 Cs 0.67851 0.57910 0.64777 1.00000
  Cs2 Cs 0.32149 0.42090 0.35223 1.00000
  Cs3 Cs 0.42090 0.32149 0.85223 1.00000
  Cs4 Cs 0.57910 0.67851 0.14777 1.00000
  Ga1 Ga 0.73749 0.86450 0.11507 1.00000
  Ga2 Ga 0.26251 0.13550 0.88493 1.00000
  Ga3 Ga 0.86450 0.73749 0.61507 1.00000
  Ga4 Ga 0.50000 0.50000 0.50000 1.00000
  Ga5 Ga 0.13550 0.26251 0.38493 1.00000
  Ga6 Ga 0.50000 0.50000 0.00000 1.00000
  As1 As 0.93167 0.92973 0.58512 1.00000
  As2 As 0.16481 0.29312 0.12687 1.00000
  As3 As 0.74546 0.25454 0.25000 1.00000
  As4 As 0.83519 0.70688 0.87313 1.00000
  As5 As 0.70688 0.83519 0.37313 1.00000
  As6 As 0.06833 0.07027 0.41488 1.00000
  As7 As 0.25454 0.74546 0.75000 1.00000
  As8 As 0.29312 0.16481 0.62687 1.00000
  As9 As 0.07027 0.06833 0.91488 1.00000
  As10 As 0.92973 0.93167 0.08512 1.00000
  O1 O 0.77069 0.15007 0.99152 1.00000
  O2 O 0.20385 0.36641 0.61794 1.00000
  O3 O 0.97065 0.77461 0.60913 1.00000
  O4 O 0.79615 0.63359 0.38206 1.00000
  O5 O 0.20415 0.17295 0.03502 1.00000
  O6 O 0.84883 0.62813 0.11883 1.00000
  O7 O 0.38020 0.74291 0.43761 1.00000
  O8 O 0.25709 0.61980 0.06239 1.00000
  O9 O 0.77461 0.97065 0.10913 1.00000
  O10 O 0.84993 0.22931 0.50848 1.00000
  O11 O 0.79288 0.82178 0.76157 1.00000
  O12 O 0.20712 0.17822 0.23843 1.00000
  O13 O 0.79585 0.82705 0.96498 1.00000
  O14 O 0.40197 0.55341 0.85535 1.00000
  O15 O 0.90233 0.00266 0.21641 1.00000
  O16 O 0.37187 0.15117 0.38117 1.00000
  O17 O 0.15117 0.37187 0.88117 1.00000
  O18 O 0.36641 0.20385 0.11794 1.00000
  O19 O 0.17295 0.20415 0.53502 1.00000
  O20 O 0.02935 0.22539 0.39087 1.00000
  O21 O 0.82178 0.79288 0.26157 1.00000
  O22 O 0.15007 0.77069 0.49152 1.00000
  O23 O 0.00266 0.90233 0.71641 1.00000
  O24 O 0.17822 0.20712 0.73843 1.00000
  O25 O 0.99734 0.09767 0.28359 1.00000
  O26 O 0.61980 0.25709 0.56239 1.00000
  O27 O 0.09767 0.99734 0.78359 1.00000
  O28 O 0.44659 0.59803 0.64465 1.00000
  O29 O 0.63359 0.79615 0.88206 1.00000
  O30 O 0.59803 0.44659 0.14465 1.00000
  O31 O 0.55341 0.40197 0.35535 1.00000
  O32 O 0.62813 0.84883 0.61883 1.00000
  O33 O 0.82705 0.79585 0.46498 1.00000
  O34 O 0.22931 0.84993 0.00848 1.00000
  O35 O 0.74291 0.38020 0.93761 1.00000
  O36 O 0.22539 0.02935 0.89087 1.00000
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