Sr2Ga2Ni(GeO4)3

Alexandria ALEX

Alex-ID: agm010733482 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr2Ga2Ni(GeO4)3

Alex-ID

agm010733482

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

255.00

Å³

晶胞参数 a

5.5758

晶胞参数 b

6.9052

晶胞参数 c

6.9413

α 角

83.74

β 角

77.59

γ 角

78.32

组成

元素组成（原子分数）

组成信息

化学式

Sr2Ga2Ni(GeO4)3

2.00 · 10.0%

1.00 · 5.0%

3.00 · 15.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0349

eV/atom

形成能

-2.3459

eV/atom

校正后总能量

-135.4910

原始总能量

-124.8995

电子结构

间接带隙

2.5758

直接带隙

2.6829

费米能级态密度

0.0000

总磁矩

1.9049

μB

其他信息

原型 ID

AB2C2D3E12_24_spg1

分解产物

Sr3Ga2(Ge2O7)2 Ni2GeO4 Sr2Ga2GeO7 SrGa2(GeO4)2

计算时间

2024-04-08 07:26:51

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: agm010733482).

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 agm010733482
data_agm010733482
_cell_length_a     5.57576
_cell_length_b     6.90519
_cell_length_c     6.94130
_cell_angle_alpha  83.74189
_cell_angle_beta   77.58860
_cell_angle_gamma  78.31573
_cell_volume       254.99769
_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 0.74703 0.69437 0.31157 1.00000
  Sr2 Sr 0.24241 0.31345 0.69172 1.00000
  Ga1 Ga 0.69833 0.61828 0.81867 1.00000
  Ga2 Ga 0.75237 0.08793 0.90797 1.00000
  Ni1 Ni 0.25684 0.91126 0.09207 1.00000
  Ge1 Ge 0.79750 0.18337 0.37964 1.00000
  Ge2 Ge 0.30026 0.37878 0.18383 1.00000
  Ge3 Ge 0.20288 0.81026 0.61916 1.00000
  O1 O 0.46477 0.62156 0.66128 1.00000
  O2 O 0.02496 0.33622 0.37243 1.00000
  O3 O 0.52635 0.37195 0.33649 1.00000
  O4 O 0.97705 0.66294 0.61432 1.00000
  O5 O 0.63244 0.82717 0.97946 1.00000
  O6 O 0.87445 0.02179 0.18868 1.00000
  O7 O 0.37956 0.18850 0.01942 1.00000
  O8 O 0.11488 0.97595 0.81339 1.00000
  O9 O 0.80980 0.35913 0.90481 1.00000
  O10 O 0.69047 0.09856 0.62350 1.00000
  O11 O 0.19999 0.61948 0.09707 1.00000
  O12 O 0.30768 0.91905 0.38451 1.00000

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