Sr2CaFe2(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010756752 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Sr2CaFe2(Ge2O7)2

Alex-ID

agm010756752

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

306.24

Å³

晶胞参数 a

8.3029

晶胞参数 b

8.3029

晶胞参数 c

5.2725

α 角

87.08

β 角

87.08

γ 角

57.56

组成

元素组成（原子分数）

组成信息

化学式

Sr2CaFe2(Ge2O7)2

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0443

eV/atom

形成能

-2.4506

eV/atom

校正后总能量

-166.5549

原始总能量

-151.2569

电子结构

间接带隙

1.8888

直接带隙

1.9069

费米能级态密度

0.0000

总磁矩

7.9953

μB

其他信息

原型 ID

AB2C2D4E14_7_spg5

分解产物

Sr3Fe2(Ge2O7)2 SrGe4O9 Ca3Fe2(GeO4)3 Fe2O3

计算时间

2024-03-17 19:44:40.607923

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: agm010756752).

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 agm010756752
data_agm010756752
_cell_length_a     8.30291
_cell_length_b     8.30291
_cell_length_c     5.27250
_cell_angle_alpha  87.07977
_cell_angle_beta   87.07977
_cell_angle_gamma  57.55922
_cell_volume       306.23638
_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 0.69799 0.88461 0.99670 1.00000
  Sr2 Sr 0.11539 0.30201 0.00330 1.00000
  Ca1 Ca 0.25471 0.74529 0.00000 1.00000
  Fe1 Fe 0.66746 0.33254 0.00000 1.00000
  Fe2 Fe 0.90423 0.09577 0.50000 1.00000
  Ge1 Ge 0.36333 0.95106 0.47809 1.00000
  Ge2 Ge 0.04894 0.63667 0.52191 1.00000
  Ge3 Ge 0.47917 0.27092 0.44857 1.00000
  Ge4 Ge 0.72908 0.52083 0.55143 1.00000
  O1 O 0.39505 0.13127 0.31049 1.00000
  O2 O 0.86873 0.60495 0.68951 1.00000
  O3 O 0.44402 0.45085 0.21724 1.00000
  O4 O 0.54915 0.55598 0.78276 1.00000
  O5 O 0.02678 0.65283 0.19521 1.00000
  O6 O 0.34717 0.97322 0.80479 1.00000
  O7 O 0.73789 0.11158 0.23527 1.00000
  O8 O 0.88842 0.26211 0.76473 1.00000
  O9 O 0.16396 0.98323 0.31851 1.00000
  O10 O 0.63142 0.16803 0.71139 1.00000
  O11 O 0.83197 0.36858 0.28861 1.00000
  O12 O 0.25578 0.42678 0.64634 1.00000
  O13 O 0.57322 0.74422 0.35366 1.00000
  O14 O 0.01677 0.83604 0.68149 1.00000

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