Ca2TiAlGe2O9F

Alexandria ALEX

Alex-ID: agm010342832 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca2TiAlGe2O9F

Alex-ID

agm010342832

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

196.35

Å³

晶胞参数 a

5.5301

晶胞参数 b

5.5940

晶胞参数 c

7.2848

α 角

105.24

β 角

104.54

γ 角

105.69

组成

元素组成（原子分数）

组成信息

化学式

Ca2TiAlGe2O9F

2.00 · 12.5%

1.00 · 6.3%

2.00 · 12.5%

9.00 · 56.3%

1.00 · 6.3%

能量与稳定性

凸包上方能量

0.0050

eV/atom

形成能

-3.0943

eV/atom

校正后总能量

-120.4331

原始总能量

-114.1125

电子结构

间接带隙

3.2763

直接带隙

3.2763

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E2F9_6_spg1

分解产物

Ca2Ge7O16 Ca3Al2(GeO4)3 TiO2 Al2GeO5 CaF2

计算时间

2024-08-24 23:53:17.312403

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: agm010342832).

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 agm010342832
data_agm010342832
_cell_length_a     5.53014
_cell_length_b     5.59401
_cell_length_c     7.28478
_cell_angle_alpha  105.23878
_cell_angle_beta   104.53536
_cell_angle_gamma  105.69004
_cell_volume       196.34925
_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 0.17449 0.83505 0.76144 1.00000
  Ca2 Ca 0.82714 0.16773 0.23807 1.00000
  Ti1 Ti 0.50750 0.49320 0.47659 1.00000
  Al1 Al 0.50036 0.49964 0.00471 1.00000
  Ge1 Ge 0.17774 0.80912 0.24357 1.00000
  Ge2 Ge 0.82042 0.19312 0.75847 1.00000
  O1 O 0.59709 0.19654 0.89442 1.00000
  O2 O 0.19080 0.60631 0.39616 1.00000
  O3 O 0.39804 0.80497 0.10378 1.00000
  O4 O 0.81409 0.39458 0.60614 1.00000
  O5 O 0.24852 0.13567 0.41226 1.00000
  O6 O 0.14271 0.25815 0.92380 1.00000
  O7 O 0.75019 0.86430 0.59746 1.00000
  O8 O 0.85528 0.74342 0.07659 1.00000
  O9 O 0.57147 0.43753 0.24782 1.00000
  F1 F 0.42417 0.56068 0.75873 1.00000

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