Ca2UV(GeO5)2

Alexandria ALEX

Alex-ID: agm011109042 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca2UV(GeO5)2

Alex-ID

agm011109042

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

218.17

Å³

晶胞参数 a

5.5713

晶胞参数 b

5.8546

晶胞参数 c

7.5510

α 角

104.93

β 角

100.52

γ 角

107.24

组成

元素组成（原子分数）

组成信息

化学式

Ca2UV(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

-2.9481

eV/atom

校正后总能量

-130.3964

原始总能量

-121.6915

电子结构

间接带隙

0.5734

直接带隙

0.5810

费米能级态密度

0.0588

总磁矩

3.0000

μB

其他信息

原型 ID

ABC2D2E10_23_spg2

分解产物

Ca2UV(GeO5)2

计算时间

2024-07-22 07:48:42.148972

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: agm011109042).

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 agm011109042
data_agm011109042
_cell_length_a     5.57134
_cell_length_b     5.85464
_cell_length_c     7.55104
_cell_angle_alpha  104.92530
_cell_angle_beta   100.51977
_cell_angle_gamma  107.23950
_cell_volume       218.17103
_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
  Ca1 Ca 0.16520 0.83505 0.31351 1.00000
  Ca2 Ca 0.83480 0.16495 0.68649 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.16932 0.80681 0.73587 1.00000
  Ge2 Ge 0.83068 0.19319 0.26413 1.00000
  O1 O 0.59598 0.43606 0.74923 1.00000
  O2 O 0.40402 0.56394 0.25077 1.00000
  O3 O 0.88630 0.74050 0.54839 1.00000
  O4 O 0.79405 0.88883 0.11454 1.00000
  O5 O 0.11370 0.25950 0.45161 1.00000
  O6 O 0.20595 0.11117 0.88546 1.00000
  O7 O 0.83190 0.39791 0.12831 1.00000
  O8 O 0.42373 0.82478 0.62007 1.00000
  O9 O 0.16810 0.60209 0.87169 1.00000
  O10 O 0.57627 0.17522 0.37993 1.00000

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