CsCdGaNi2Ge3(O5F)2

Alexandria ALEX

Alex-ID: agm010264337 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CsCdGaNi2Ge3(O5F)2

Alex-ID

agm010264337

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

305.38

Å³

晶胞参数 a

5.5876

晶胞参数 b

5.6130

晶胞参数 c

11.3589

α 角

85.12

β 角

81.28

γ 角

60.14

组成

元素组成（原子分数）

组成信息

化学式

CsCdGaNi2Ge3(O5F)2

1.00 · 5.0%

2.00 · 10.0%

3.00 · 15.0%

10.00 · 50.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0013

eV/atom

形成能

-2.0240

eV/atom

校正后总能量

-123.1322

原始总能量

-111.7813

电子结构

间接带隙

2.3517

直接带隙

2.3865

费米能级态密度

0.0000

总磁矩

3.9042

μB

其他信息

原型 ID

ABCD2E2F3G10_0_spg1

分解产物

Cd5Ge2(O4F)2 CsGaNi3Ge3(O5F)2 Cs2GeF6 Ga2NiO4 CsGaGe3O8 Cs2Ga2Ge3O10

计算时间

2024-07-22 08:38:15.845157

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: agm010264337).

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 agm010264337
data_agm010264337
_cell_length_a     5.58763
_cell_length_b     5.61298
_cell_length_c     11.35885
_cell_angle_alpha  85.12383
_cell_angle_beta   81.27514
_cell_angle_gamma  60.14448
_cell_volume       305.37644
_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
  Cs1 Cs 0.48947 0.01647 0.98668 1.00000
  Cd1 Cd 0.32939 0.32981 0.52035 1.00000
  Ga1 Ga 0.24429 0.68144 0.75780 1.00000
  Ni1 Ni 0.01137 0.99217 0.50053 1.00000
  Ni2 Ni 0.66921 0.65619 0.50098 1.00000
  Ge1 Ge 0.90182 0.33466 0.76187 1.00000
  Ge2 Ge 0.75115 0.33686 0.24589 1.00000
  Ge3 Ge 0.07494 0.67671 0.24578 1.00000
  O1 O 0.97729 0.01095 0.82509 1.00000
  O2 O 0.95853 0.00829 0.17817 1.00000
  O3 O 0.56627 0.57407 0.82419 1.00000
  O4 O 0.15107 0.40943 0.79941 1.00000
  O5 O 0.43083 0.48083 0.18546 1.00000
  O6 O 0.90777 0.53307 0.17848 1.00000
  O7 O 0.30977 0.69688 0.59169 1.00000
  O8 O 0.93595 0.32349 0.59955 1.00000
  O9 O 0.72304 0.32453 0.40180 1.00000
  O10 O 0.01187 0.68426 0.40131 1.00000
  F1 F 0.68443 0.94960 0.59309 1.00000
  F2 F 0.37154 0.98030 0.40186 1.00000

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