Cs2Ti2CoH12(OF2)6

Alexandria ALEX

Alex-ID: agm006261045 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cs2Ti2CoH12(OF2)6

Alex-ID

agm006261045

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

840.13

Å³

晶胞参数 a

6.8189

晶胞参数 b

10.3874

晶胞参数 c

13.0573

α 角

90.00

β 角

114.72

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2Ti2CoH12(OF2)6

4.00 · 5.7%

2.00 · 2.9%

24.00 · 34.3%

12.00 · 17.1%

24.00 · 34.3%

能量与稳定性

凸包上方能量

0.0176

eV/atom

形成能

-2.3590

eV/atom

校正后总能量

-385.7263

原始总能量

-373.5508

电子结构

间接带隙

2.3248

直接带隙

2.3248

费米能级态密度

0.0000

总磁矩

6.0000

μB

其他信息

原型 ID

AB2C2D6E12F12_1_spg14

分解产物

TiCoF6 Cs2TiF6 H2O

计算时间

2025-03-05 00:09:00

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: agm006261045).

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 agm006261045
data_agm006261045
_cell_length_a     6.81887
_cell_length_b     10.38738
_cell_length_c     13.05734
_cell_angle_alpha  90.00000
_cell_angle_beta   114.71638
_cell_angle_gamma  90.00000
_cell_volume       840.12689
_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 0.08459 0.78512 0.07522 1.00000
  Cs2 Cs 0.08459 0.71488 0.57522 1.00000
  Cs3 Cs 0.91541 0.21488 0.92478 1.00000
  Cs4 Cs 0.91541 0.28512 0.42478 1.00000
  Ti1 Ti 0.33564 0.51410 0.35618 1.00000
  Ti2 Ti 0.33564 0.98590 0.85618 1.00000
  Ti3 Ti 0.66436 0.48590 0.64382 1.00000
  Ti4 Ti 0.66436 0.01410 0.14382 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  H1 H 0.22840 0.67949 0.86995 1.00000
  H2 H 0.22840 0.82051 0.36995 1.00000
  H3 H 0.77160 0.32051 0.13005 1.00000
  H4 H 0.77160 0.17949 0.63005 1.00000
  H5 H 0.07621 0.55878 0.86498 1.00000
  H6 H 0.07621 0.94122 0.36498 1.00000
  H7 H 0.92379 0.44122 0.13502 1.00000
  H8 H 0.92379 0.05878 0.63502 1.00000
  H9 H 0.56083 0.69427 0.88240 1.00000
  H10 H 0.56083 0.80573 0.38240 1.00000
  H11 H 0.43917 0.30573 0.11760 1.00000
  H12 H 0.43917 0.19427 0.61760 1.00000
  H13 H 0.71023 0.57830 0.87614 1.00000
  H14 H 0.71023 0.92170 0.37614 1.00000
  H15 H 0.28977 0.42170 0.12386 1.00000
  H16 H 0.28977 0.07830 0.62386 1.00000
  H17 H 0.35399 0.29576 0.84709 1.00000
  H18 H 0.35399 0.20424 0.34709 1.00000
  H19 H 0.64601 0.70424 0.15291 1.00000
  H20 H 0.64601 0.79576 0.65291 1.00000
  H21 H 0.40393 0.41999 0.78897 1.00000
  H22 H 0.40393 0.08001 0.28897 1.00000
  H23 H 0.59607 0.58001 0.21103 1.00000
  H24 H 0.59607 0.91999 0.71103 1.00000
  O1 O 0.21096 0.60497 0.91277 1.00000
  O2 O 0.21096 0.89503 0.41277 1.00000
  O3 O 0.78904 0.39503 0.08723 1.00000
  O4 O 0.78904 0.10497 0.58723 1.00000
  O5 O 0.66053 0.62539 0.92684 1.00000
  O6 O 0.66053 0.87461 0.42684 1.00000
  O7 O 0.33947 0.37461 0.07316 1.00000
  O8 O 0.33947 0.12539 0.57316 1.00000
  O9 O 0.43018 0.38013 0.86202 1.00000
  O10 O 0.43018 0.11987 0.36202 1.00000
  O11 O 0.56982 0.61987 0.13798 1.00000
  O12 O 0.56982 0.88013 0.63798 1.00000
  F1 F 0.47970 0.39265 0.49394 1.00000
  F2 F 0.47970 0.10735 0.99394 1.00000
  F3 F 0.52030 0.60735 0.50606 1.00000
  F4 F 0.52030 0.89265 0.00606 1.00000
  F5 F 0.33865 0.70089 0.32084 1.00000
  F6 F 0.33865 0.79911 0.82084 1.00000
  F7 F 0.66135 0.29911 0.67916 1.00000
  F8 F 0.66135 0.20089 0.17916 1.00000
  F9 F 0.09944 0.54489 0.38755 1.00000
  F10 F 0.09944 0.95511 0.88755 1.00000
  F11 F 0.90056 0.45511 0.61245 1.00000
  F12 F 0.90056 0.04489 0.11245 1.00000
  F13 F 0.16455 0.52391 0.19052 1.00000
  F14 F 0.16455 0.97609 0.69052 1.00000
  F15 F 0.83545 0.47609 0.80948 1.00000
  F16 F 0.83545 0.02391 0.30948 1.00000
  F17 F 0.23100 0.34095 0.30859 1.00000
  F18 F 0.23100 0.15905 0.80859 1.00000
  F19 F 0.76900 0.65905 0.69141 1.00000
  F20 F 0.76900 0.84095 0.19141 1.00000
  F21 F 0.58431 0.49614 0.32796 1.00000
  F22 F 0.58431 0.00386 0.82796 1.00000
  F23 F 0.41569 0.50386 0.67204 1.00000
  F24 F 0.41569 0.99614 0.17204 1.00000

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