Ca2TiFeGe2O9F

Alexandria ALEX

Alex-ID: agm010342163 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca2TiFeGe2O9F

Alex-ID

agm010342163

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

202.47

Å³

晶胞参数 a

5.5408

晶胞参数 b

5.6563

晶胞参数 c

7.4084

α 角

105.16

β 角

103.58

γ 角

106.55

组成

元素组成（原子分数）

组成信息

化学式

Ca2TiFeGe2O9F

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

0.0172

eV/atom

形成能

-2.8448

eV/atom

校正后总能量

-121.1573

原始总能量

-112.1037

电子结构

间接带隙

2.6044

直接带隙

2.7682

费米能级态密度

0.0000

总磁矩

4.9914

μB

其他信息

原型 ID

ABCD2E2F9_6_spg1

分解产物

Ca3Fe2(GeO4)3 TiO2 GeO2 CaF2

计算时间

2024-08-25 00:00:54.432031

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: agm010342163).

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 agm010342163
data_agm010342163
_cell_length_a     5.54081
_cell_length_b     5.65630
_cell_length_c     7.40844
_cell_angle_alpha  105.15791
_cell_angle_beta   103.57534
_cell_angle_gamma  106.54713
_cell_volume       202.47447
_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 0.15447 0.82763 0.78988 1.00000
  Ca2 Ca 0.84554 0.17381 0.21143 1.00000
  Ti1 Ti 0.50965 0.49379 0.47766 1.00000
  Fe1 Fe 0.50106 0.49910 0.00702 1.00000
  Ge1 Ge 0.19186 0.81893 0.24997 1.00000
  Ge2 Ge 0.80577 0.18230 0.75201 1.00000
  O1 O 0.57266 0.17192 0.88037 1.00000
  O2 O 0.19962 0.60569 0.38767 1.00000
  O3 O 0.42118 0.82799 0.11707 1.00000
  O4 O 0.80496 0.39584 0.61507 1.00000
  O5 O 0.24232 0.13892 0.40797 1.00000
  O6 O 0.11443 0.25830 0.93761 1.00000
  O7 O 0.75715 0.86196 0.59879 1.00000
  O8 O 0.88248 0.74358 0.06419 1.00000
  O9 O 0.58951 0.43450 0.25610 1.00000
  F1 F 0.40736 0.56574 0.74718 1.00000

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