Sr2TaV(GeO5)2

Alexandria ALEX

Alex-ID: agm011104113 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr2TaV(GeO5)2

Alex-ID

agm011104113

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

217.94

Å³

晶胞参数 a

5.7922

晶胞参数 b

5.7583

晶胞参数 c

7.4210

α 角

105.17

β 角

102.66

γ 角

106.05

组成

元素组成（原子分数）

组成信息

化学式

Sr2TaV(GeO5)2

2.00 · 12.5%

1.00 · 6.3%

2.00 · 12.5%

10.00 · 62.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8722

eV/atom

校正后总能量

-129.1224

原始总能量

-120.4175

电子结构

间接带隙

1.7884

直接带隙

2.0326

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

ABC2D2E10_23_spg2

分解产物

Sr2TaV(GeO5)2

计算时间

2024-12-22 14:08:54

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: agm011104113).

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 agm011104113
data_agm011104113
_cell_length_a     5.79216
_cell_length_b     5.75834
_cell_length_c     7.42096
_cell_angle_alpha  105.17275
_cell_angle_beta   102.66315
_cell_angle_gamma  106.04930
_cell_volume       217.93559
_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
  Sr1 Sr 0.16485 0.82686 0.27926 1.00000
  Sr2 Sr 0.83515 0.17314 0.72074 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.18899 0.81393 0.74697 1.00000
  Ge2 Ge 0.81101 0.18607 0.25303 1.00000
  O1 O 0.56488 0.43687 0.75150 1.00000
  O2 O 0.43512 0.56313 0.24850 1.00000
  O3 O 0.89196 0.73823 0.57553 1.00000
  O4 O 0.74773 0.86685 0.09054 1.00000
  O5 O 0.10804 0.26177 0.42447 1.00000
  O6 O 0.25227 0.13315 0.90946 1.00000
  O7 O 0.79395 0.37953 0.09855 1.00000
  O8 O 0.41423 0.81840 0.61968 1.00000
  O9 O 0.20605 0.62047 0.90145 1.00000
  O10 O 0.58577 0.18160 0.38032 1.00000

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