SmTaVBi2O9

Alexandria ALEX

Alex-ID: agm010942353 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

SmTaVBi2O9

Alex-ID

agm010942353

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

378.47

Å³

晶胞参数 a

5.4686

晶胞参数 b

5.5123

晶胞参数 c

12.8297

α 角

90.00

β 角

101.87

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SmTaVBi2O9

2.00 · 7.1%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0035

eV/atom

形成能

-2.7253

eV/atom

校正后总能量

-232.4687

原始总能量

-216.4635

电子结构

间接带隙

1.7142

直接带隙

1.9210

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

ABCD2E9_11_spg4

分解产物

Ta2Bi4O11 V2O3 SmTaO4 SmVO4 Bi

计算时间

2025-03-09 04:32:30

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: agm010942353).

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 agm010942353
data_agm010942353
_cell_length_a     5.46860
_cell_length_b     5.51226
_cell_length_c     12.82968
_cell_angle_alpha  90.00000
_cell_angle_beta   101.86979
_cell_angle_gamma  90.00000
_cell_volume       378.47319
_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
  Sm1 Sm 0.74293 0.98890 0.49959 1.00000
  Sm2 Sm 0.25707 0.48890 0.50041 1.00000
  Ta1 Ta 0.32582 0.02910 0.66723 1.00000
  Ta2 Ta 0.67418 0.52910 0.33277 1.00000
  V1 V 0.17141 0.02804 0.33423 1.00000
  V2 V 0.82859 0.52804 0.66577 1.00000
  Bi1 Bi 0.52707 0.93735 0.10239 1.00000
  Bi2 Bi 0.92324 0.94214 0.89659 1.00000
  Bi3 Bi 0.47293 0.43735 0.89761 1.00000
  Bi4 Bi 0.07676 0.44214 0.10341 1.00000
  O1 O 0.76227 0.21213 0.00190 1.00000
  O2 O 0.25677 0.21070 0.99908 1.00000
  O3 O 0.23773 0.71213 0.99810 1.00000
  O4 O 0.74323 0.71070 0.00092 1.00000
  O5 O 0.16847 0.05287 0.49775 1.00000
  O6 O 0.83153 0.55287 0.50225 1.00000
  O7 O 0.96183 0.32885 0.32944 1.00000
  O8 O 0.13409 0.33122 0.67036 1.00000
  O9 O 0.03817 0.82885 0.67056 1.00000
  O10 O 0.86591 0.83122 0.32964 1.00000
  O11 O 0.47298 0.25745 0.38025 1.00000
  O12 O 0.58866 0.25410 0.61862 1.00000
  O13 O 0.52702 0.75745 0.61975 1.00000
  O14 O 0.41134 0.75410 0.38138 1.00000
  O15 O 0.17815 0.02835 0.19788 1.00000
  O16 O 0.48442 0.02981 0.81346 1.00000
  O17 O 0.82185 0.52835 0.80212 1.00000
  O18 O 0.51558 0.52981 0.18654 1.00000

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