V2CuReO8

Alexandria ALEX

Alex-ID: agm004900635 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

V2CuReO8

Alex-ID

agm004900635

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

128.51

Å³

晶胞参数 a

4.5443

晶胞参数 b

4.5431

晶胞参数 c

6.2246

α 角

90.00

β 角

90.00

γ 角

90.42

组成

元素组成（原子分数）

组成信息

化学式

V2CuReO8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0777

eV/atom

形成能

-2.0349

eV/atom

校正后总能量

-98.9294

原始总能量

-89.9471

电子结构

间接带隙

0.0000

直接带隙

0.0531

费米能级态密度

2.4309

总磁矩

1.9996

μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

CuReO4 VO2

计算时间

2023-01-07 03:17:26.375198

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: agm004900635).

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 agm004900635
data_agm004900635
_cell_length_a     4.54431
_cell_length_b     4.54311
_cell_length_c     6.22463
_cell_angle_alpha  90.00038
_cell_angle_beta   90.00192
_cell_angle_gamma  90.42229
_cell_volume       128.50595
_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
  V1 V 0.50000 0.50001 0.73731 1.00000
  V2 V 0.50000 0.49999 0.26269 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20521 0.79445 0.22241 1.00000
  O2 O 0.70364 0.70396 0.00001 1.00000
  O3 O 0.79481 0.20553 0.22242 1.00000
  O4 O 0.79479 0.20555 0.77759 1.00000
  O5 O 0.29636 0.29604 0.99999 1.00000
  O6 O 0.20519 0.79447 0.77758 1.00000
  O7 O 0.69307 0.69338 0.50000 1.00000
  O8 O 0.30693 0.30662 0.50000 1.00000

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