Sr2Sc2U3V3O15

Alexandria ALEX

Alex-ID: agm010172386 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Sr2Sc2U3V3O15

Alex-ID

agm010172386

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

320.58

Å³

晶胞参数 a

3.9163

晶胞参数 b

5.6992

晶胞参数 c

14.5884

α 角

79.91

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

Sr2Sc2U3V3O15

2.00 · 8.0%

3.00 · 12.0%

15.00 · 60.0%

能量与稳定性

凸包上方能量

0.2139

eV/atom

形成能

-3.1642

eV/atom

校正后总能量

-230.7415

原始总能量

-215.1611

电子结构

间接带隙

0.0000

直接带隙

0.0019

费米能级态密度

19.9209

总磁矩

4.2068

μB

其他信息

原型 ID

A2B2C3D3E15_0_spg65

分解产物

Sr5U5O18 Sc3VO6 V2O3 UO2 V

计算时间

2024-07-12 07:40:14.132358

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: agm010172386).

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 agm010172386
data_agm010172386
_cell_length_a     3.91633
_cell_length_b     5.69920
_cell_length_c     14.58844
_cell_angle_alpha  79.90820
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.57575
_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 0.50000 0.71183 0.60104 1.00000
  Sr2 Sr 0.50000 0.29274 0.40158 1.00000
  Sc1 Sc 0.00000 0.78860 0.39960 1.00000
  Sc2 Sc 0.00000 0.21540 0.60541 1.00000
  U1 U 0.50000 0.46116 0.99677 1.00000
  U2 U 0.50000 0.86419 0.20930 1.00000
  U3 U 0.50000 0.13698 0.79882 1.00000
  V1 V 0.00000 0.99120 0.99767 1.00000
  V2 V 0.00000 0.40737 0.18779 1.00000
  V3 V 0.00000 0.60077 0.81136 1.00000
  O1 O 0.50000 0.03265 0.97820 1.00000
  O2 O 0.00000 0.49641 0.49961 1.00000
  O3 O 0.00000 0.99831 0.50331 1.00000
  O4 O 0.50000 0.16287 0.63655 1.00000
  O5 O 0.50000 0.84100 0.36993 1.00000
  O6 O 0.50000 0.42886 0.16628 1.00000
  O7 O 0.50000 0.56021 0.82734 1.00000
  O8 O 0.00000 0.05300 0.25766 1.00000
  O9 O 0.00000 0.54031 0.30489 1.00000
  O10 O 0.00000 0.95695 0.74926 1.00000
  O11 O 0.00000 0.48001 0.69268 1.00000
  O12 O 0.00000 0.77203 0.12830 1.00000
  O13 O 0.00000 0.24063 0.87244 1.00000
  O14 O 0.00000 0.28152 0.06157 1.00000
  O15 O 0.00000 0.68499 0.94268 1.00000

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