Ba5V4ZnCd(Cl3O7)2

Alexandria ALEX

Alex-ID: agm010342267 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

Ba5V4ZnCd(Cl3O7)2

Alex-ID

agm010342267

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

1,186.12

Å³

晶胞参数 a

5.8927

晶胞参数 b

13.6758

晶胞参数 c

16.1427

α 角

65.75

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba5V4ZnCd(Cl3O7)2

10.00 · 16.1%

8.00 · 12.9%

2.00 · 3.2%

12.00 · 19.4%

28.00 · 45.2%

能量与稳定性

凸包上方能量

0.0098

eV/atom

形成能

-2.6472

eV/atom

校正后总能量

-414.5814

原始总能量

-381.4613

电子结构

间接带隙

3.2394

直接带隙

3.2474

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D5E6F14_2_spg13

分解产物

Ba2V2O7 V2Zn2O7 BaCl2 CdCl2

计算时间

2024-08-25 00:03:19.036091

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: agm010342267).

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 agm010342267
data_agm010342267
_cell_length_a     5.89274
_cell_length_b     13.67581
_cell_length_c     16.14268
_cell_angle_alpha  65.74997
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1186.11639
_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 0.74829 0.73710 0.47607 1.00000
  Ba2 Ba 0.25171 0.26290 0.52393 1.00000
  Ba3 Ba 0.74829 0.26290 0.02393 1.00000
  Ba4 Ba 0.25171 0.73710 0.97607 1.00000
  Ba5 Ba 0.76047 0.00000 0.75000 1.00000
  Ba6 Ba 0.23953 0.00000 0.25000 1.00000
  Ba7 Ba 0.25659 0.74033 0.70460 1.00000
  Ba8 Ba 0.74341 0.25967 0.29540 1.00000
  Ba9 Ba 0.25659 0.25967 0.79540 1.00000
  Ba10 Ba 0.74341 0.74033 0.20460 1.00000
  V1 V 0.74939 0.71138 0.84746 1.00000
  V2 V 0.25061 0.28862 0.15254 1.00000
  V3 V 0.74939 0.28862 0.65254 1.00000
  V4 V 0.25061 0.71138 0.34746 1.00000
  V5 V 0.24960 0.55325 0.59147 1.00000
  V6 V 0.75040 0.44675 0.40853 1.00000
  V7 V 0.24960 0.44675 0.90853 1.00000
  V8 V 0.75040 0.55325 0.09147 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.75002 0.50000 0.75000 1.00000
  Cd2 Cd 0.24998 0.50000 0.25000 1.00000
  Cl1 Cl 0.76237 0.85474 0.98656 1.00000
  Cl2 Cl 0.23763 0.14526 0.01344 1.00000
  Cl3 Cl 0.76237 0.14526 0.51344 1.00000
  Cl4 Cl 0.23763 0.85474 0.48656 1.00000
  Cl5 Cl 0.77362 0.99878 0.36604 1.00000
  Cl6 Cl 0.22638 0.00122 0.63396 1.00000
  Cl7 Cl 0.77362 0.00122 0.13396 1.00000
  Cl8 Cl 0.22638 0.99878 0.86604 1.00000
  Cl9 Cl 0.76442 0.86301 0.60733 1.00000
  Cl10 Cl 0.23558 0.13699 0.39267 1.00000
  Cl11 Cl 0.76442 0.13699 0.89267 1.00000
  Cl12 Cl 0.23558 0.86301 0.10733 1.00000
  O1 O 0.74663 0.62240 0.96819 1.00000
  O2 O 0.25337 0.37760 0.03181 1.00000
  O3 O 0.74663 0.37760 0.53181 1.00000
  O4 O 0.25337 0.62240 0.46819 1.00000
  O5 O 0.52023 0.79697 0.82189 1.00000
  O6 O 0.47977 0.20303 0.17811 1.00000
  O7 O 0.52023 0.20303 0.67811 1.00000
  O8 O 0.47977 0.79697 0.32189 1.00000
  O9 O 0.98695 0.59468 0.13275 1.00000
  O10 O 0.01305 0.40532 0.86725 1.00000
  O11 O 0.98695 0.40532 0.36725 1.00000
  O12 O 0.01305 0.59468 0.63275 1.00000
  O13 O 0.73970 0.64519 0.77803 1.00000
  O14 O 0.26030 0.35481 0.22197 1.00000
  O15 O 0.73970 0.35481 0.72197 1.00000
  O16 O 0.26030 0.64519 0.27803 1.00000
  O17 O 0.98661 0.79128 0.82233 1.00000
  O18 O 0.01339 0.20872 0.17767 1.00000
  O19 O 0.98661 0.20872 0.67767 1.00000
  O20 O 0.01339 0.79128 0.32233 1.00000
  O21 O 0.48445 0.59577 0.63295 1.00000
  O22 O 0.51555 0.40423 0.36705 1.00000
  O23 O 0.48445 0.40423 0.86705 1.00000
  O24 O 0.51555 0.59577 0.13295 1.00000
  O25 O 0.75009 0.58118 0.37655 1.00000
  O26 O 0.24991 0.41882 0.62345 1.00000
  O27 O 0.75009 0.41882 0.12345 1.00000
  O28 O 0.24991 0.58118 0.87655 1.00000

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