Ba2CaV2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005245481 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Ba2CaV2(Si2O7)2

Alex-ID

agm005245481

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

320.60

Å³

晶胞参数 a

8.2159

晶胞参数 b

8.2159

晶胞参数 c

7.4444

α 角

87.68

β 角

87.68

γ 角

39.69

组成

元素组成（原子分数）

组成信息

化学式

Ba2CaV2(Si2O7)2

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.1594

eV/atom

形成能

-3.0429

eV/atom

校正后总能量

-185.1784

原始总能量

-171.9823

电子结构

间接带隙

1.7376

直接带隙

1.7376

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C2D4E14_13_spg1

分解产物

Ba2Si3O8 CaSiO3 V2O3

计算时间

2023-05-09 10:18:20.359453

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: agm005245481).

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 agm005245481
data_agm005245481
_cell_length_a     8.21594
_cell_length_b     8.21594
_cell_length_c     7.44442
_cell_angle_alpha  87.68361
_cell_angle_beta   87.68361
_cell_angle_gamma  39.68716
_cell_volume       320.60427
_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 0.80265 0.78003 0.75720 1.00000
  Ba2 Ba 0.21997 0.19735 0.24280 1.00000
  Ca1 Ca 0.07885 0.92115 0.50000 1.00000
  V1 V 0.11002 0.10695 0.79522 1.00000
  V2 V 0.89305 0.88998 0.20478 1.00000
  Si1 Si 0.42756 0.36098 0.52129 1.00000
  Si2 Si 0.63902 0.57244 0.47871 1.00000
  Si3 Si 0.40509 0.38914 0.96167 1.00000
  Si4 Si 0.61086 0.59491 0.03833 1.00000
  O1 O 0.14273 0.58639 0.43872 1.00000
  O2 O 0.41361 0.85727 0.56128 1.00000
  O3 O 0.11544 0.58379 0.04225 1.00000
  O4 O 0.41621 0.88456 0.95775 1.00000
  O5 O 0.54181 0.45819 0.50000 1.00000
  O6 O 0.50787 0.49213 0.00000 1.00000
  O7 O 0.99531 0.98878 0.78395 1.00000
  O8 O 0.01122 0.00469 0.21605 1.00000
  O9 O 0.39153 0.35042 0.74346 1.00000
  O10 O 0.64958 0.60847 0.25654 1.00000
  O11 O 0.63373 0.07729 0.43731 1.00000
  O12 O 0.92271 0.36627 0.56269 1.00000
  O13 O 0.58859 0.10577 0.04784 1.00000
  O14 O 0.89423 0.41141 0.95216 1.00000

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