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Ba4Al6WO16

Alexandria ALEX

Alex-ID: agm021199512 · 空间群: Ccce (#68)

Alexandria Database API

基础信息

化学式
Ba4Al6WO16
Alex-ID
agm021199512
元素数
4
位点数
108
空间群
Ccce (#68)
晶系
orthorhombic
体积
1,870.05
ų
晶胞参数 a
8.4683
Å
晶胞参数 b
8.4683
Å
晶胞参数 c
27.5448
Å
α 角
90.00
°
β 角
90.00
°
γ 角
108.79
°

组成

元素组成（原子分数）
组成信息
化学式
Ba4Al6WO16
Ba
16.00 · 14.8%
Al
24.00 · 22.2%
W
4.00 · 3.7%
O
64.00 · 59.3%

能量与稳定性

凸包上方能量
0.0035
eV/atom
形成能
-3.2879
eV/atom
校正后总能量
-844.8845
eV
原始总能量
-782.5339
eV

电子结构

间接带隙
3.8328
eV
直接带隙
3.8328
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6D16_4_spg41

分解产物

BaWO4 BaAl2O4

计算时间

2024-10-29 23:50:46.703406

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: agm021199512).

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 agm021199512
data_agm021199512
_cell_length_a     8.46831
_cell_length_b     8.46831
_cell_length_c     27.54481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.78780
_cell_volume       1870.05240
_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
  Ba1 Ba 0.25588 0.74412 0.00000 1.00000
  Ba2 Ba 0.25000 0.75000 0.25000 1.00000
  Ba3 Ba 0.74412 0.25588 0.00000 1.00000
  Ba4 Ba 0.50000 0.50000 0.37102 1.00000
  Ba5 Ba 0.75000 0.25000 0.75000 1.00000
  Ba6 Ba 0.75588 0.24412 0.50000 1.00000
  Ba7 Ba 0.50000 0.50000 0.12146 1.00000
  Ba8 Ba 0.00000 0.00000 0.87102 1.00000
  Ba9 Ba 0.75000 0.25000 0.25000 1.00000
  Ba10 Ba 0.50000 0.50000 0.62898 1.00000
  Ba11 Ba 0.24412 0.75588 0.50000 1.00000
  Ba12 Ba 0.00000 0.00000 0.12898 1.00000
  Ba13 Ba 0.50000 0.50000 0.87854 1.00000
  Ba14 Ba 0.25000 0.75000 0.75000 1.00000
  Ba15 Ba 0.00000 0.00000 0.37854 1.00000
  Ba16 Ba 0.00000 0.00000 0.62146 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.12326 0.37183 0.31205 1.00000
  Al3 Al 0.37183 0.12326 0.68795 1.00000
  Al4 Al 0.87131 0.62268 0.43773 1.00000
  Al5 Al 0.87732 0.62869 0.93773 1.00000
  Al6 Al 0.00000 0.00000 0.74790 1.00000
  Al7 Al 0.62268 0.87131 0.56227 1.00000
  Al8 Al 0.12817 0.37674 0.81205 1.00000
  Al9 Al 0.62817 0.87674 0.68795 1.00000
  Al10 Al 0.12869 0.37732 0.43773 1.00000
  Al11 Al 0.37674 0.12817 0.18795 1.00000
  Al12 Al 0.00000 0.00000 0.00000 1.00000
  Al13 Al 0.37732 0.12869 0.56227 1.00000
  Al14 Al 0.87183 0.62326 0.81205 1.00000
  Al15 Al 0.37131 0.12268 0.06227 1.00000
  Al16 Al 0.12268 0.37131 0.93773 1.00000
  Al17 Al 0.50000 0.50000 0.75210 1.00000
  Al18 Al 0.00000 0.00000 0.25210 1.00000
  Al19 Al 0.50000 0.50000 0.50000 1.00000
  Al20 Al 0.50000 0.50000 0.00000 1.00000
  Al21 Al 0.87674 0.62817 0.31205 1.00000
  Al22 Al 0.62869 0.87732 0.06227 1.00000
  Al23 Al 0.50000 0.50000 0.24790 1.00000
  Al24 Al 0.62326 0.87183 0.18795 1.00000
  W1 W 0.00000 0.50000 0.12520 1.00000
  W2 W 0.50000 0.00000 0.37480 1.00000
  W3 W 0.50000 0.00000 0.87480 1.00000
  W4 W 0.00000 0.50000 0.62520 1.00000
  O1 O 0.65221 0.84327 0.62511 1.00000
  O2 O 0.00000 0.50000 0.95209 1.00000
  O3 O 0.47036 0.81724 0.91291 1.00000
  O4 O 0.66917 0.50870 0.79112 1.00000
  O5 O 0.03308 0.68379 0.16320 1.00000
  O6 O 0.15221 0.34327 0.87489 1.00000
  O7 O 0.00870 0.16917 0.29112 1.00000
  O8 O 0.34779 0.15673 0.62511 1.00000
  O9 O 0.81724 0.47036 0.08709 1.00000
  O10 O 0.67858 0.53360 0.28514 1.00000
  O11 O 0.96640 0.82142 0.78514 1.00000
  O12 O 0.49130 0.33083 0.20888 1.00000
  O13 O 0.18276 0.52964 0.08709 1.00000
  O14 O 0.99130 0.83083 0.29112 1.00000
  O15 O 0.52812 0.67738 0.03723 1.00000
  O16 O 0.83083 0.99130 0.70888 1.00000
  O17 O 0.53308 0.18379 0.33680 1.00000
  O18 O 0.82142 0.96640 0.21486 1.00000
  O19 O 0.96692 0.31621 0.16320 1.00000
  O20 O 0.68379 0.03308 0.83680 1.00000
  O21 O 0.84779 0.65673 0.87489 1.00000
  O22 O 0.18379 0.53308 0.66320 1.00000
  O23 O 0.82262 0.97188 0.53723 1.00000
  O24 O 0.68276 0.02964 0.41291 1.00000
  O25 O 0.02964 0.68276 0.58709 1.00000
  O26 O 0.65673 0.84779 0.12511 1.00000
  O27 O 0.46640 0.32142 0.71486 1.00000
  O28 O 0.67049 0.51412 0.46087 1.00000
  O29 O 0.50000 0.00000 0.04791 1.00000
  O30 O 0.46692 0.81621 0.33680 1.00000
  O31 O 0.82951 0.98588 0.03913 1.00000
  O32 O 0.01412 0.17049 0.96087 1.00000
  O33 O 0.34327 0.15221 0.12511 1.00000
  O34 O 0.00000 0.50000 0.29766 1.00000
  O35 O 0.81621 0.46692 0.66320 1.00000
  O36 O 0.00000 0.50000 0.79766 1.00000
  O37 O 0.84327 0.65221 0.37489 1.00000
  O38 O 0.67738 0.52812 0.96277 1.00000
  O39 O 0.15673 0.34779 0.37489 1.00000
  O40 O 0.97188 0.82262 0.46277 1.00000
  O41 O 0.31724 0.97036 0.41291 1.00000
  O42 O 0.50870 0.66917 0.20888 1.00000
  O43 O 0.53360 0.67858 0.71486 1.00000
  O44 O 0.50000 0.00000 0.20234 1.00000
  O45 O 0.50000 0.00000 0.54791 1.00000
  O46 O 0.16917 0.00870 0.70888 1.00000
  O47 O 0.51412 0.67049 0.53913 1.00000
  O48 O 0.98588 0.82951 0.96087 1.00000
  O49 O 0.32142 0.46640 0.28514 1.00000
  O50 O 0.97036 0.31724 0.58709 1.00000
  O51 O 0.32951 0.48588 0.46087 1.00000
  O52 O 0.31621 0.96692 0.83680 1.00000
  O53 O 0.48588 0.32951 0.53913 1.00000
  O54 O 0.33083 0.49130 0.79112 1.00000
  O55 O 0.47188 0.32262 0.03723 1.00000
  O56 O 0.17738 0.02812 0.53723 1.00000
  O57 O 0.03360 0.17858 0.78514 1.00000
  O58 O 0.50000 0.00000 0.70234 1.00000
  O59 O 0.17049 0.01412 0.03913 1.00000
  O60 O 0.17858 0.03360 0.21486 1.00000
  O61 O 0.32262 0.47188 0.96277 1.00000
  O62 O 0.02812 0.17738 0.46277 1.00000
  O63 O 0.52964 0.18276 0.91291 1.00000
  O64 O 0.00000 0.50000 0.45209 1.00000
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