Ba20As12Br(ClO16)3

Alexandria ALEX

Alex-ID: agm010962081 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba20As12Br(ClO16)3

Alex-ID

agm010962081

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,582.79

Å³

晶胞参数 a

10.7926

晶胞参数 b

13.3431

晶胞参数 c

13.3430

α 角

72.02

β 角

66.14

γ 角

66.14

组成

元素组成（原子分数）

组成信息

化学式

Ba20As12Br(ClO16)3

20.00 · 23.8%

12.00 · 14.3%

1.00 · 1.2%

3.00 · 3.6%

48.00 · 57.1%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-2.7280

eV/atom

校正后总能量

-566.8255

原始总能量

-533.1156

电子结构

间接带隙

3.9798

直接带隙

3.9815

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C12D20E48_0_spg2

分解产物

Ba5As3BrO12 Ba5As3ClO12

计算时间

2024-08-30 10:26:09.828436

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: agm010962081).

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 agm010962081
data_agm010962081
_cell_length_a     10.79263
_cell_length_b     13.34307
_cell_length_c     13.34296
_cell_angle_alpha  72.02111
_cell_angle_beta   66.14419
_cell_angle_gamma  66.14206
_cell_volume       1582.79341
_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 0.33343 0.91615 0.41786 1.00000
  Ba2 Ba 0.33326 0.41584 0.91687 1.00000
  Ba3 Ba 0.66695 0.33276 0.33403 1.00000
  Ba4 Ba 0.66634 0.83263 0.83400 1.00000
  Ba5 Ba 0.66657 0.08385 0.58214 1.00000
  Ba6 Ba 0.66674 0.58416 0.08313 1.00000
  Ba7 Ba 0.33305 0.66724 0.66597 1.00000
  Ba8 Ba 0.33366 0.16737 0.16600 1.00000
  Ba9 Ba 0.00761 0.99717 0.74410 1.00000
  Ba10 Ba 0.00666 0.49793 0.24765 1.00000
  Ba11 Ba 0.24752 0.62845 0.37843 1.00000
  Ba12 Ba 0.25130 0.13044 0.87695 1.00000
  Ba13 Ba 0.74531 0.74879 0.49868 1.00000
  Ba14 Ba 0.74153 0.25233 0.99908 1.00000
  Ba15 Ba 0.99239 0.00283 0.25590 1.00000
  Ba16 Ba 0.99334 0.50207 0.75235 1.00000
  Ba17 Ba 0.75248 0.37155 0.62157 1.00000
  Ba18 Ba 0.74870 0.86956 0.12305 1.00000
  Ba19 Ba 0.25469 0.25121 0.50132 1.00000
  Ba20 Ba 0.25847 0.74767 0.00092 1.00000
  As1 As 0.40637 0.93876 0.68927 1.00000
  As2 As 0.40578 0.43898 0.18966 1.00000
  As3 As 0.96546 0.82743 0.57839 1.00000
  As4 As 0.96584 0.32802 0.07820 1.00000
  As5 As 0.62910 0.10761 0.85765 1.00000
  As6 As 0.62762 0.60739 0.35854 1.00000
  As7 As 0.59363 0.06124 0.31073 1.00000
  As8 As 0.59422 0.56102 0.81034 1.00000
  As9 As 0.03454 0.17257 0.42161 1.00000
  As10 As 0.03416 0.67198 0.92180 1.00000
  As11 As 0.37090 0.89239 0.14235 1.00000
  As12 As 0.37238 0.39261 0.64146 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  Cl2 Cl 0.99942 0.74917 0.25072 1.00000
  Cl3 Cl 0.00058 0.25083 0.74928 1.00000
  O1 O 0.35617 0.08204 0.65599 1.00000
  O2 O 0.35543 0.58218 0.15628 1.00000
  O3 O 0.90604 0.89057 0.46488 1.00000
  O4 O 0.90599 0.39116 0.96484 1.00000
  O5 O 0.73939 0.16621 0.74003 1.00000
  O6 O 0.73734 0.66563 0.24001 1.00000
  O7 O 0.64089 0.09599 0.16768 1.00000
  O8 O 0.64461 0.59497 0.66727 1.00000
  O9 O 0.09334 0.28624 0.35822 1.00000
  O10 O 0.09504 0.78460 0.85666 1.00000
  O11 O 0.26325 0.01152 0.08319 1.00000
  O12 O 0.26275 0.51087 0.58303 1.00000
  O13 O 0.64383 0.91796 0.34401 1.00000
  O14 O 0.64457 0.41782 0.84372 1.00000
  O15 O 0.09396 0.10943 0.53512 1.00000
  O16 O 0.09401 0.60884 0.03516 1.00000
  O17 O 0.26061 0.83379 0.25997 1.00000
  O18 O 0.26266 0.33437 0.75999 1.00000
  O19 O 0.35911 0.90401 0.83232 1.00000
  O20 O 0.35539 0.40503 0.33273 1.00000
  O21 O 0.90666 0.71376 0.64178 1.00000
  O22 O 0.90496 0.21540 0.14334 1.00000
  O23 O 0.73675 0.98848 0.91681 1.00000
  O24 O 0.73725 0.48913 0.41697 1.00000
  O25 O 0.59182 0.89039 0.63926 1.00000
  O26 O 0.59126 0.39121 0.14112 1.00000
  O27 O 0.87650 0.92065 0.67061 1.00000
  O28 O 0.87852 0.42143 0.17026 1.00000
  O29 O 0.53219 0.06436 0.81227 1.00000
  O30 O 0.52981 0.56383 0.31452 1.00000
  O31 O 0.40818 0.10961 0.36074 1.00000
  O32 O 0.40874 0.60879 0.85888 1.00000
  O33 O 0.12350 0.07935 0.32939 1.00000
  O34 O 0.12148 0.57857 0.82974 1.00000
  O35 O 0.46781 0.93564 0.18773 1.00000
  O36 O 0.47019 0.43617 0.68548 1.00000
  O37 O 0.33130 0.88459 0.63489 1.00000
  O38 O 0.33331 0.38419 0.13364 1.00000
  O39 O 0.14875 0.79173 0.54149 1.00000
  O40 O 0.14945 0.29074 0.04060 1.00000
  O41 O 0.51879 0.69968 0.44979 1.00000
  O42 O 0.51857 0.19953 0.94908 1.00000
  O43 O 0.66870 0.11541 0.36511 1.00000
  O44 O 0.66669 0.61581 0.86636 1.00000
  O45 O 0.85125 0.20827 0.45851 1.00000
  O46 O 0.85055 0.70926 0.95940 1.00000
  O47 O 0.48121 0.30032 0.55021 1.00000
  O48 O 0.48143 0.80047 0.05092 1.00000

获取直接链接