Sr3Zn(Ga2O5)2

Alexandria ALEX

Alex-ID: agm020654291 · 空间群: Pca2_1 (#29)

Alexandria Database API

基础信息

化学式

Sr3Zn(Ga2O5)2

Alex-ID

agm020654291

元素数

位点数

空间群

Pca2_1 (#29)

晶系

orthorhombic

体积

1,088.72

Å³

晶胞参数 a

5.4297

晶胞参数 b

11.3886

晶胞参数 c

17.6063

α 角

90.00

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

Sr3Zn(Ga2O5)2

12.00 · 16.7%

4.00 · 5.6%

16.00 · 22.2%

40.00 · 55.6%

能量与稳定性

凸包上方能量

0.0049

eV/atom

形成能

-2.6146

eV/atom

校正后总能量

-460.4376

原始总能量

-432.3460

电子结构

间接带隙

2.6036

直接带隙

2.6036

费米能级态密度

0.0000

总磁矩

-0.0004

μB

其他信息

原型 ID

AB3C4D10_13_spg29

分解产物

ZnO Sr3Ga4O9

计算时间

2024-12-28 10:28:07

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: agm020654291).

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 agm020654291
data_agm020654291
_cell_length_a     5.42975
_cell_length_b     11.38859
_cell_length_c     17.60630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1088.72354
_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 0.30526 0.34396 0.60209 1.00000
  Sr2 Sr 0.69474 0.84396 0.39791 1.00000
  Sr3 Sr 0.30526 0.84396 0.89791 1.00000
  Sr4 Sr 0.69474 0.34396 0.10209 1.00000
  Sr5 Sr 0.30437 0.99179 0.60674 1.00000
  Sr6 Sr 0.69563 0.49179 0.39326 1.00000
  Sr7 Sr 0.30437 0.49179 0.89326 1.00000
  Sr8 Sr 0.69563 0.99179 0.10674 1.00000
  Sr9 Sr 0.71685 0.17686 0.29372 1.00000
  Sr10 Sr 0.28315 0.67686 0.70628 1.00000
  Sr11 Sr 0.71685 0.67686 0.20628 1.00000
  Sr12 Sr 0.28315 0.17686 0.79372 1.00000
  Zn1 Zn 0.13508 0.31944 0.42005 1.00000
  Zn2 Zn 0.86492 0.81944 0.57995 1.00000
  Zn3 Zn 0.13508 0.81944 0.07995 1.00000
  Zn4 Zn 0.86492 0.31944 0.92005 1.00000
  Ga1 Ga 0.62822 0.17031 0.47237 1.00000
  Ga2 Ga 0.37178 0.67031 0.52763 1.00000
  Ga3 Ga 0.62822 0.67031 0.02763 1.00000
  Ga4 Ga 0.37178 0.17031 0.97237 1.00000
  Ga5 Ga 0.75707 0.17067 0.66718 1.00000
  Ga6 Ga 0.24293 0.67067 0.33282 1.00000
  Ga7 Ga 0.75707 0.67067 0.83282 1.00000
  Ga8 Ga 0.24293 0.17067 0.16718 1.00000
  Ga9 Ga 0.19176 0.42128 0.24860 1.00000
  Ga10 Ga 0.80824 0.92128 0.75140 1.00000
  Ga11 Ga 0.19176 0.92128 0.25140 1.00000
  Ga12 Ga 0.80824 0.42128 0.74860 1.00000
  Ga13 Ga 0.12568 0.02496 0.42451 1.00000
  Ga14 Ga 0.87432 0.52496 0.57549 1.00000
  Ga15 Ga 0.12568 0.52496 0.07549 1.00000
  Ga16 Ga 0.87432 0.02496 0.92451 1.00000
  O1 O 0.08962 0.67176 0.83419 1.00000
  O2 O 0.91038 0.17176 0.16581 1.00000
  O3 O 0.08962 0.17176 0.66581 1.00000
  O4 O 0.91038 0.67176 0.33419 1.00000
  O5 O 0.42308 0.16801 0.07490 1.00000
  O6 O 0.57692 0.66801 0.92510 1.00000
  O7 O 0.42308 0.66801 0.42510 1.00000
  O8 O 0.57692 0.16801 0.57490 1.00000
  O9 O 0.95477 0.66734 0.06175 1.00000
  O10 O 0.04523 0.16734 0.93825 1.00000
  O11 O 0.95477 0.16734 0.43825 1.00000
  O12 O 0.04523 0.66734 0.56175 1.00000
  O13 O 0.40115 0.30171 0.21301 1.00000
  O14 O 0.59885 0.80171 0.78699 1.00000
  O15 O 0.40115 0.80171 0.28699 1.00000
  O16 O 0.59885 0.30171 0.71301 1.00000
  O17 O 0.00565 0.42334 0.00195 1.00000
  O18 O 0.99435 0.92334 0.99805 1.00000
  O19 O 0.00565 0.92334 0.49805 1.00000
  O20 O 0.99435 0.42334 0.50195 1.00000
  O21 O 0.99342 0.48184 0.17000 1.00000
  O22 O 0.00658 0.98184 0.83000 1.00000
  O23 O 0.99342 0.98184 0.33000 1.00000
  O24 O 0.00658 0.48184 0.67000 1.00000
  O25 O 0.46688 0.53885 0.07197 1.00000
  O26 O 0.53312 0.03885 0.92803 1.00000
  O27 O 0.46688 0.03885 0.42803 1.00000
  O28 O 0.53312 0.53885 0.57197 1.00000
  O29 O 0.39809 0.04268 0.21680 1.00000
  O30 O 0.60191 0.54268 0.78320 1.00000
  O31 O 0.39809 0.54268 0.28320 1.00000
  O32 O 0.60191 0.04268 0.71680 1.00000
  O33 O 0.98113 0.86202 0.17801 1.00000
  O34 O 0.01887 0.36202 0.82199 1.00000
  O35 O 0.98113 0.36202 0.32199 1.00000
  O36 O 0.01887 0.86202 0.67801 1.00000
  O37 O 0.48938 0.79970 0.07537 1.00000
  O38 O 0.51062 0.29970 0.92463 1.00000
  O39 O 0.48938 0.29970 0.42463 1.00000
  O40 O 0.51062 0.79970 0.57537 1.00000

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