K10LiZr6H4O2F35

Alexandria ALEX

Alex-ID: agm005227916 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

K10LiZr6H4O2F35

Alex-ID

agm005227916

元素数

位点数

116

空间群

P2_1 (#4)

晶系

monoclinic

体积

1,763.84

Å³

晶胞参数 a

7.6436

晶胞参数 b

11.2220

晶胞参数 c

20.7127

α 角

90.00

β 角

96.89

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K10LiZr6H4O2F35

20.00 · 17.2%

2.00 · 1.7%

12.00 · 10.3%

8.00 · 6.9%

4.00 · 3.4%

70.00 · 60.3%

能量与稳定性

凸包上方能量

0.0084

eV/atom

形成能

-3.4683

eV/atom

校正后总能量

-675.9614

原始总能量

-673.1522

电子结构

间接带隙

5.2600

直接带隙

5.2617

费米能级态密度

0.0000

总磁矩

-0.2397

μB

其他信息

原型 ID

AB2C4D6E10F35_0_spg4

分解产物

K2ZrF6 KZrF5 Li2ZrF6 H2O

计算时间

2024-10-05 21:54:07

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: agm005227916).

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 agm005227916
data_agm005227916
_cell_length_a     7.64359
_cell_length_b     11.22197
_cell_length_c     20.71272
_cell_angle_alpha  90.00000
_cell_angle_beta   96.88670
_cell_angle_gamma  90.00000
_cell_volume       1763.83940
_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
  K1 K 0.25379 0.66826 0.00825 1.00000
  K2 K 0.74621 0.16826 0.99175 1.00000
  K3 K 0.87694 0.67595 0.28037 1.00000
  K4 K 0.12306 0.17595 0.71963 1.00000
  K5 K 0.21117 0.68522 0.45474 1.00000
  K6 K 0.78883 0.18522 0.54526 1.00000
  K7 K 0.71705 0.67575 0.73318 1.00000
  K8 K 0.28295 0.17575 0.26682 1.00000
  K9 K 0.79567 0.82005 0.05189 1.00000
  K10 K 0.20433 0.32005 0.94811 1.00000
  K11 K 0.49683 0.86243 0.87771 1.00000
  K12 K 0.50317 0.36243 0.12229 1.00000
  K13 K 0.17756 0.82399 0.71068 1.00000
  K14 K 0.82244 0.32399 0.28932 1.00000
  K15 K 0.81076 0.84373 0.55392 1.00000
  K16 K 0.18924 0.34373 0.44608 1.00000
  K17 K 0.54380 0.88700 0.36998 1.00000
  K18 K 0.45620 0.38700 0.63002 1.00000
  K19 K 0.23831 0.82208 0.19213 1.00000
  K20 K 0.76169 0.32208 0.80787 1.00000
  Li1 Li 0.98423 0.67116 0.87124 1.00000
  Li2 Li 0.01577 0.17116 0.12876 1.00000
  Zr1 Zr 0.00960 0.46804 0.12765 1.00000
  Zr2 Zr 0.99040 0.96804 0.87235 1.00000
  Zr3 Zr 0.69719 0.52589 0.94691 1.00000
  Zr4 Zr 0.30281 0.02589 0.05309 1.00000
  Zr5 Zr 0.27267 0.51806 0.79872 1.00000
  Zr6 Zr 0.72733 0.01806 0.20128 1.00000
  Zr7 Zr 0.37436 0.52870 0.29805 1.00000
  Zr8 Zr 0.62564 0.02870 0.70195 1.00000
  Zr9 Zr 0.99889 0.50786 0.60527 1.00000
  Zr10 Zr 0.00111 0.00786 0.39473 1.00000
  Zr11 Zr 0.70547 0.52096 0.44739 1.00000
  Zr12 Zr 0.29453 0.02096 0.55261 1.00000
  H1 H 0.45335 0.73712 0.59788 1.00000
  H2 H 0.54665 0.23712 0.40212 1.00000
  H3 H 0.54554 0.62078 0.57526 1.00000
  H4 H 0.45446 0.12078 0.42474 1.00000
  H5 H 0.53445 0.64460 0.15839 1.00000
  H6 H 0.46555 0.14460 0.84161 1.00000
  H7 H 0.63215 0.60253 0.09940 1.00000
  H8 H 0.36785 0.10253 0.90060 1.00000
  O1 O 0.55811 0.68580 0.60708 1.00000
  O2 O 0.44189 0.18580 0.39292 1.00000
  O3 O 0.53091 0.64816 0.11069 1.00000
  O4 O 0.46909 0.14816 0.88931 1.00000
  F1 F 0.79607 0.52616 0.05313 1.00000
  F2 F 0.20393 0.02616 0.94687 1.00000
  F3 F 0.19440 0.53541 0.20980 1.00000
  F4 F 0.80560 0.03541 0.79020 1.00000
  F5 F 0.16861 0.45643 0.05575 1.00000
  F6 F 0.83139 0.95643 0.94425 1.00000
  F7 F 0.83145 0.48974 0.19418 1.00000
  F8 F 0.16855 0.98974 0.80582 1.00000
  F9 F 0.15984 0.32298 0.16374 1.00000
  F10 F 0.84016 0.82298 0.83626 1.00000
  F11 F 0.85676 0.31720 0.10125 1.00000
  F12 F 0.14324 0.81720 0.89875 1.00000
  F13 F 0.03161 0.65083 0.11882 1.00000
  F14 F 0.96839 0.15083 0.88118 1.00000
  F15 F 0.48348 0.46534 0.87365 1.00000
  F16 F 0.51652 0.96534 0.12635 1.00000
  F17 F 0.55459 0.67739 0.95633 1.00000
  F18 F 0.44541 0.17739 0.04367 1.00000
  F19 F 0.83961 0.37345 0.94004 1.00000
  F20 F 0.16039 0.87345 0.05996 1.00000
  F21 F 0.52048 0.43313 0.99511 1.00000
  F22 F 0.47952 0.93313 0.00489 1.00000
  F23 F 0.90713 0.64588 0.96133 1.00000
  F24 F 0.09287 0.14588 0.03867 1.00000
  F25 F 0.77300 0.55915 0.85472 1.00000
  F26 F 0.22700 0.05915 0.14528 1.00000
  F27 F 0.18644 0.51849 0.69162 1.00000
  F28 F 0.81356 0.01849 0.30838 1.00000
  F29 F 0.40973 0.67168 0.79082 1.00000
  F30 F 0.59027 0.17168 0.20918 1.00000
  F31 F 0.12633 0.36394 0.79784 1.00000
  F32 F 0.87367 0.86394 0.20216 1.00000
  F33 F 0.46212 0.42975 0.75296 1.00000
  F34 F 0.53788 0.92975 0.24704 1.00000
  F35 F 0.18398 0.54642 0.88864 1.00000
  F36 F 0.81602 0.04642 0.11136 1.00000
  F37 F 0.05856 0.63484 0.78189 1.00000
  F38 F 0.94144 0.13484 0.21811 1.00000
  F39 F 0.64918 0.55147 0.34063 1.00000
  F40 F 0.35082 0.05147 0.65937 1.00000
  F41 F 0.41242 0.50112 0.40195 1.00000
  F42 F 0.58758 0.00112 0.59805 1.00000
  F43 F 0.24142 0.67865 0.32300 1.00000
  F44 F 0.75858 0.17865 0.67700 1.00000
  F45 F 0.48490 0.38790 0.25759 1.00000
  F46 F 0.51510 0.88790 0.74241 1.00000
  F47 F 0.48952 0.64907 0.23908 1.00000
  F48 F 0.51048 0.14907 0.76092 1.00000
  F49 F 0.17463 0.41547 0.31524 1.00000
  F50 F 0.82537 0.91547 0.68476 1.00000
  F51 F 0.86414 0.61763 0.52539 1.00000
  F52 F 0.13586 0.11763 0.47461 1.00000
  F53 F 0.88567 0.40512 0.52082 1.00000
  F54 F 0.11433 0.90512 0.47918 1.00000
  F55 F 0.79188 0.46641 0.65404 1.00000
  F56 F 0.20812 0.96641 0.34596 1.00000
  F57 F 0.21056 0.53120 0.55465 1.00000
  F58 F 0.78944 0.03120 0.44535 1.00000
  F59 F 0.98147 0.67923 0.63758 1.00000
  F60 F 0.01853 0.17923 0.36242 1.00000
  F61 F 0.08862 0.33531 0.62243 1.00000
  F62 F 0.91138 0.83531 0.37757 1.00000
  F63 F 0.94580 0.53760 0.41341 1.00000
  F64 F 0.05420 0.03760 0.58659 1.00000
  F65 F 0.56202 0.48433 0.52248 1.00000
  F66 F 0.43798 0.98433 0.47752 1.00000
  F67 F 0.69516 0.34861 0.41245 1.00000
  F68 F 0.30484 0.84861 0.58755 1.00000
  F69 F 0.60214 0.69082 0.44337 1.00000
  F70 F 0.39786 0.19082 0.55663 1.00000

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