KEr3F10

Alexandria ALEX

Alex-ID: agm005222874 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

KEr3F10

Alex-ID

agm005222874

元素数

位点数

112

空间群

R-3m (#166)

晶系

trigonal

体积

1,542.14

Å³

晶胞参数 a

8.1653

晶胞参数 b

8.1653

晶胞参数 c

27.1214

α 角

81.34

β 角

81.34

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

KEr3F10

8.00 · 7.1%

24.00 · 21.4%

80.00 · 71.4%

能量与稳定性

凸包上方能量

0.0007

eV/atom

形成能

-4.3266

eV/atom

校正后总能量

-716.5469

原始总能量

-716.5469

电子结构

间接带隙

7.0828

直接带隙

7.0828

费米能级态密度

0.0000

总磁矩

1.2361

μB

其他信息

原型 ID

AB3C10_17_spg8

分解产物

KEr3F10

计算时间

2023-04-29 04:12:55.174921

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: agm005222874).

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 agm005222874
data_agm005222874
_cell_length_a     8.16529
_cell_length_b     8.16529
_cell_length_c     27.12144
_cell_angle_alpha  81.34312
_cell_angle_beta   81.34312
_cell_angle_gamma  59.99929
_cell_volume       1542.13901
_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 0.66101 0.66101 0.49605 1.00000
  K2 K 0.49529 0.49529 0.99572 1.00000
  K3 K 0.78652 0.78652 0.12196 1.00000
  K4 K 0.28694 0.28694 0.61820 1.00000
  K5 K 0.91160 0.91160 0.74511 1.00000
  K6 K 0.41046 0.41046 0.24884 1.00000
  K7 K 0.03623 0.03623 0.37114 1.00000
  K8 K 0.20309 0.20309 0.87136 1.00000
  Er1 Er 0.54355 0.02402 0.36880 1.00000
  Er2 Er 0.79249 0.79249 0.61833 1.00000
  Er3 Er 0.00057 0.00057 0.99840 1.00000
  Er4 Er 0.89586 0.41768 0.74859 1.00000
  Er5 Er 0.02402 0.54355 0.36880 1.00000
  Er6 Er 0.48188 0.00053 0.99843 1.00000
  Er7 Er 0.54353 0.54353 0.36881 1.00000
  Er8 Er 0.28026 0.28026 0.11851 1.00000
  Er9 Er 0.69782 0.69782 0.86866 1.00000
  Er10 Er 0.80213 0.28033 0.11847 1.00000
  Er11 Er 0.90491 0.42182 0.24873 1.00000
  Er12 Er 0.15384 0.67335 0.49831 1.00000
  Er13 Er 0.41768 0.89586 0.74859 1.00000
  Er14 Er 0.69778 0.21654 0.86868 1.00000
  Er15 Er 0.28033 0.80213 0.11847 1.00000
  Er16 Er 0.42182 0.90491 0.24873 1.00000
  Er17 Er 0.00053 0.48188 0.99843 1.00000
  Er18 Er 0.27554 0.79253 0.61839 1.00000
  Er19 Er 0.90486 0.90486 0.24871 1.00000
  Er20 Er 0.41764 0.41764 0.74864 1.00000
  Er21 Er 0.15383 0.15383 0.49832 1.00000
  Er22 Er 0.21654 0.69778 0.86868 1.00000
  Er23 Er 0.67335 0.15384 0.49831 1.00000
  Er24 Er 0.79253 0.27554 0.61839 1.00000
  F1 F 0.59985 0.92510 0.68348 1.00000
  F2 F 0.59993 0.27063 0.68358 1.00000
  F3 F 0.92507 0.27071 0.68354 1.00000
  F4 F 0.77255 0.09764 0.18350 1.00000
  F5 F 0.98180 0.43174 0.08599 1.00000
  F6 F 0.84832 0.51505 0.60035 1.00000
  F7 F 0.42688 0.09785 0.18361 1.00000
  F8 F 0.86314 0.86314 0.33671 1.00000
  F9 F 0.51495 0.51495 0.60045 1.00000
  F10 F 0.71633 0.26636 0.78115 1.00000
  F11 F 0.12848 0.45857 0.76434 1.00000
  F12 F 0.17878 0.51974 0.93359 1.00000
  F13 F 0.18222 0.18222 0.26674 1.00000
  F14 F 0.84927 0.17886 0.93353 1.00000
  F15 F 0.28034 0.83416 0.53040 1.00000
  F16 F 0.84885 0.18235 0.26663 1.00000
  F17 F 0.04247 0.71159 0.01589 1.00000
  F18 F 0.39878 0.39878 0.83652 1.00000
  F19 F 0.42707 0.77261 0.18351 1.00000
  F20 F 0.09785 0.42688 0.18361 1.00000
  F21 F 0.71158 0.71158 0.01586 1.00000
  F22 F 0.67835 0.01921 0.43352 1.00000
  F23 F 0.12849 0.12849 0.76427 1.00000
  F24 F 0.43174 0.98180 0.08599 1.00000
  F25 F 0.69573 0.69573 0.39261 1.00000
  F26 F 0.27071 0.92507 0.68354 1.00000
  F27 F 0.98687 0.65580 0.85127 1.00000
  F28 F 0.43086 0.43086 0.51592 1.00000
  F29 F 0.11368 0.11368 0.58639 1.00000
  F30 F 0.52957 0.52957 0.89221 1.00000
  F31 F 0.18235 0.84885 0.26663 1.00000
  F32 F 0.11355 0.11355 0.14048 1.00000
  F33 F 0.26656 0.59573 0.35115 1.00000
  F34 F 0.27063 0.59993 0.68358 1.00000
  F35 F 0.56950 0.56950 0.10272 1.00000
  F36 F 0.51969 0.84912 0.93357 1.00000
  F37 F 0.01921 0.67835 0.43352 1.00000
  F38 F 0.65580 0.98687 0.85127 1.00000
  F39 F 0.84912 0.51969 0.93357 1.00000
  F40 F 0.71632 0.71632 0.78110 1.00000
  F41 F 0.16880 0.16880 0.97490 1.00000
  F42 F 0.45857 0.12848 0.76434 1.00000
  F43 F 0.41682 0.86321 0.33671 1.00000
  F44 F 0.26636 0.71633 0.78115 1.00000
  F45 F 0.98673 0.98673 0.85129 1.00000
  F46 F 0.92510 0.59985 0.68348 1.00000
  F47 F 0.03216 0.58363 0.28073 1.00000
  F48 F 0.56942 0.23954 0.10280 1.00000
  F49 F 0.83416 0.28034 0.53040 1.00000
  F50 F 0.34874 0.67831 0.43358 1.00000
  F51 F 0.66528 0.11361 0.58637 1.00000
  F52 F 0.29961 0.85171 0.03060 1.00000
  F53 F 0.58369 0.58369 0.28072 1.00000
  F54 F 0.11361 0.66528 0.58637 1.00000
  F55 F 0.29954 0.29954 0.03062 1.00000
  F56 F 0.10179 0.43078 0.51594 1.00000
  F57 F 0.23954 0.56942 0.10280 1.00000
  F58 F 0.09764 0.77255 0.18350 1.00000
  F59 F 0.01912 0.34864 0.43355 1.00000
  F60 F 0.86321 0.41682 0.33671 1.00000
  F61 F 0.77261 0.42707 0.18351 1.00000
  F62 F 0.39877 0.84654 0.83647 1.00000
  F63 F 0.51505 0.84832 0.60035 1.00000
  F64 F 0.58435 0.58435 0.72664 1.00000
  F65 F 0.59573 0.26656 0.35115 1.00000
  F66 F 0.84654 0.39877 0.83647 1.00000
  F67 F 0.51974 0.17878 0.93359 1.00000
  F68 F 0.75165 0.75165 0.22544 1.00000
  F69 F 0.34864 0.01912 0.43355 1.00000
  F70 F 0.85171 0.29961 0.03060 1.00000
  F71 F 0.43078 0.10179 0.51594 1.00000
  F72 F 0.17886 0.84927 0.93353 1.00000
  F73 F 0.83412 0.83412 0.53037 1.00000
  F74 F 0.00158 0.00158 0.47450 1.00000
  F75 F 0.58363 0.03216 0.28073 1.00000
  F76 F 0.94575 0.94575 0.64166 1.00000
  F77 F 0.26669 0.26669 0.35121 1.00000
  F78 F 0.71159 0.04247 0.01589 1.00000
  F79 F 0.67831 0.34874 0.43358 1.00000
  F80 F 0.98189 0.98189 0.08594 1.00000

获取直接链接