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Ca2TiInGe2O9F

Alexandria ALEX

Alex-ID: agm010346035 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
Ca2TiInGe2O9F
Alex-ID
agm010346035
元素数
6
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
213.06
ų
晶胞参数 a
5.6042
Å
晶胞参数 b
5.7251
Å
晶胞参数 c
7.6092
Å
α 角
104.53
°
β 角
103.88
°
γ 角
106.76
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2TiInGe2O9F
Ca
2.00 · 12.5%
Ti
1.00 · 6.3%
In
1.00 · 6.3%
Ge
2.00 · 12.5%
O
9.00 · 56.3%
F
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0214
eV/atom
形成能
-2.8525
eV/atom
校正后总能量
-115.5873
eV
原始总能量
-109.2667
eV

电子结构

间接带隙
3.1649
eV
直接带隙
3.1649
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

ABCD2E2F9_6_spg1

分解产物

Ca2Ge7O16 In2Ge2O7 Ca3In2(GeO4)3 TiO2 CaF2

计算时间

2024-08-24 23:56:23.151373

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: agm010346035).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010346035
data_agm010346035
_cell_length_a     5.60420
_cell_length_b     5.72506
_cell_length_c     7.60916
_cell_angle_alpha  104.52522
_cell_angle_beta   103.88400
_cell_angle_gamma  106.76200
_cell_volume       213.06029
_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 0.13668 0.82308 0.80616 1.00000
  Ca2 Ca 0.86259 0.17848 0.19686 1.00000
  Ti1 Ti 0.51299 0.49290 0.47697 1.00000
  In1 In 0.50022 0.49920 0.00523 1.00000
  Ge1 Ge 0.20589 0.82963 0.25216 1.00000
  Ge2 Ge 0.79062 0.17050 0.74939 1.00000
  O1 O 0.55764 0.14938 0.87285 1.00000
  O2 O 0.21126 0.60000 0.36995 1.00000
  O3 O 0.43413 0.84953 0.12344 1.00000
  O4 O 0.79348 0.40274 0.63419 1.00000
  O5 O 0.24543 0.14032 0.40463 1.00000
  O6 O 0.09078 0.24554 0.93909 1.00000
  O7 O 0.75536 0.86115 0.60014 1.00000
  O8 O 0.90501 0.75656 0.06321 1.00000
  O9 O 0.61344 0.43159 0.27209 1.00000
  F1 F 0.38449 0.56940 0.73364 1.00000
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