LaSm3V4O16

Alexandria ALEX

Alex-ID: agm020759792 · 空间群: C222 (#21)

Alexandria Database API

基础信息

化学式

LaSm3V4O16

Alex-ID

agm020759792

元素数

位点数

空间群

C222 (#21)

晶系

orthorhombic

体积

354.97

Å³

晶胞参数 a

6.1488

晶胞参数 b

6.1488

晶胞参数 c

10.4782

α 角

90.00

β 角

90.00

γ 角

116.36

组成

元素组成（原子分数）

组成信息

化学式

LaSm3V4O16

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.1992

eV/atom

校正后总能量

-211.6837

原始总能量

-193.7190

电子结构

间接带隙

3.0526

直接带隙

3.0526

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D16_4_spg21

分解产物

LaSm3V4O16

计算时间

2024-09-05 20:31:46.788752

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: agm020759792).

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 agm020759792
data_agm020759792
_cell_length_a     6.14884
_cell_length_b     6.14884
_cell_length_c     10.47816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.36011
_cell_volume       354.96839
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.75257 1.00000
  Sm3 Sm 0.50000 0.00000 0.24743 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.75528 1.00000
  V4 V 0.00000 0.50000 0.24472 1.00000
  O1 O 0.76050 0.57699 0.59143 1.00000
  O2 O 0.26271 0.08166 0.09045 1.00000
  O3 O 0.57699 0.76050 0.40857 1.00000
  O4 O 0.08166 0.26271 0.90955 1.00000
  O5 O 0.91506 0.23736 0.33500 1.00000
  O6 O 0.41797 0.73573 0.84432 1.00000
  O7 O 0.23736 0.91506 0.66500 1.00000
  O8 O 0.73573 0.41797 0.15568 1.00000
  O9 O 0.42301 0.23950 0.40857 1.00000
  O10 O 0.91834 0.73729 0.90955 1.00000
  O11 O 0.23950 0.42301 0.59143 1.00000
  O12 O 0.73729 0.91834 0.09045 1.00000
  O13 O 0.76264 0.08494 0.66500 1.00000
  O14 O 0.26427 0.58203 0.15568 1.00000
  O15 O 0.08494 0.76264 0.33500 1.00000
  O16 O 0.58203 0.26427 0.84432 1.00000

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