K9Gd3Si12(O16F)2

Alexandria ALEX

Alex-ID: agm005266757 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K9Gd3Si12(O16F)2

Alex-ID

agm005266757

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

918.44

Å³

晶胞参数 a

6.9652

晶胞参数 b

11.5498

晶胞参数 c

11.5898

α 角

87.81

β 角

89.72

γ 角

80.33

组成

元素组成（原子分数）

组成信息

化学式

K9Gd3Si12(O16F)2

9.00 · 15.5%

3.00 · 5.2%

12.00 · 20.7%

32.00 · 55.2%

2.00 · 3.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.1955

eV/atom

校正后总能量

-464.0823

原始总能量

-441.6091

电子结构

间接带隙

3.7391

直接带隙

3.7393

费米能级态密度

0.0000

总磁矩

20.8346

μB

其他信息

原型 ID

A2B3C9D12E32_0_spg2

分解产物

K9Gd3Si12(O16F)2

计算时间

2023-01-01 22:41:50.405677

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: agm005266757).

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 agm005266757
data_agm005266757
_cell_length_a     6.96519
_cell_length_b     11.54978
_cell_length_c     11.58979
_cell_angle_alpha  87.81288
_cell_angle_beta   89.71862
_cell_angle_gamma  80.33149
_cell_volume       918.44300
_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 0.77151 0.11605 0.51774 1.00000
  K2 K 0.22849 0.88395 0.48226 1.00000
  K3 K 0.66938 0.30836 0.27770 1.00000
  K4 K 0.33062 0.69164 0.72230 1.00000
  K5 K 0.33701 0.65125 0.28679 1.00000
  K6 K 0.66299 0.34875 0.71321 1.00000
  K7 K 0.00000 0.50000 0.50000 1.00000
  K8 K 0.51696 0.83068 0.00878 1.00000
  K9 K 0.48304 0.16932 0.99122 1.00000
  Gd1 Gd 0.01324 0.01058 0.16437 1.00000
  Gd2 Gd 0.98676 0.98942 0.83563 1.00000
  Gd3 Gd 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.21450 0.16741 0.38017 1.00000
  Si2 Si 0.78550 0.83259 0.61983 1.00000
  Si3 Si 0.19111 0.19538 0.65873 1.00000
  Si4 Si 0.80889 0.80462 0.34127 1.00000
  Si5 Si 0.51573 0.01385 0.24329 1.00000
  Si6 Si 0.48427 0.98615 0.75671 1.00000
  Si7 Si 0.15590 0.40866 0.80327 1.00000
  Si8 Si 0.84410 0.59134 0.19673 1.00000
  Si9 Si 0.05605 0.73150 0.01062 1.00000
  Si10 Si 0.94395 0.26850 0.98938 1.00000
  Si11 Si 0.16096 0.36534 0.18976 1.00000
  Si12 Si 0.83904 0.63466 0.81024 1.00000
  O1 O 0.35436 0.37527 0.11845 1.00000
  O2 O 0.64564 0.62473 0.88155 1.00000
  O3 O 0.65886 0.53272 0.16765 1.00000
  O4 O 0.34114 0.46728 0.83235 1.00000
  O5 O 0.20092 0.18779 0.51848 1.00000
  O6 O 0.79908 0.81221 0.48152 1.00000
  O7 O 0.68914 0.07407 0.18762 1.00000
  O8 O 0.31086 0.92593 0.81238 1.00000
  O9 O 0.40311 0.12445 0.70895 1.00000
  O10 O 0.59689 0.87555 0.29105 1.00000
  O11 O 0.43377 0.08697 0.36142 1.00000
  O12 O 0.56623 0.91303 0.63858 1.00000
  O13 O 0.27198 0.66358 0.04143 1.00000
  O14 O 0.72802 0.33642 0.95857 1.00000
  O15 O 0.00662 0.29507 0.12474 1.00000
  O16 O 0.99338 0.70493 0.87526 1.00000
  O17 O 0.02961 0.87433 0.01445 1.00000
  O18 O 0.97039 0.12567 0.98555 1.00000
  O19 O 0.04244 0.10285 0.33818 1.00000
  O20 O 0.95756 0.89715 0.66182 1.00000
  O21 O 0.21541 0.29798 0.31705 1.00000
  O22 O 0.78459 0.70202 0.68295 1.00000
  O23 O 0.19369 0.33575 0.68227 1.00000
  O24 O 0.80631 0.66425 0.31773 1.00000
  O25 O 0.00398 0.14889 0.71240 1.00000
  O26 O 0.99602 0.85111 0.28760 1.00000
  O27 O 0.04338 0.49557 0.22702 1.00000
  O28 O 0.95662 0.50443 0.77298 1.00000
  O29 O 0.11217 0.31494 0.90594 1.00000
  O30 O 0.88783 0.68506 0.09406 1.00000
  O31 O 0.34006 0.00915 0.15402 1.00000
  O32 O 0.65994 0.99085 0.84598 1.00000
  F1 F 0.25597 0.65613 0.50458 1.00000
  F2 F 0.74403 0.34387 0.49542 1.00000

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