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K5LaZr(WO4)6

Alexandria ALEX

Alex-ID: agm010828064 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
K5LaZr(WO4)6
Alex-ID
agm010828064
元素数
5
位点数
74
空间群
R-3c (#167)
晶系
trigonal
体积
1,402.95
ų
晶胞参数 a
14.5520
Å
晶胞参数 b
14.5520
Å
晶胞参数 c
14.5520
Å
α 角
45.01
°
β 角
45.01
°
γ 角
45.01
°

组成

元素组成（原子分数）
组成信息
化学式
K5LaZr(WO4)6
K
10.00 · 13.5%
La
2.00 · 2.7%
Zr
2.00 · 2.7%
W
12.00 · 16.2%
O
48.00 · 64.9%

能量与稳定性

凸包上方能量
0.0785
eV/atom
形成能
-2.4522
eV/atom
校正后总能量
-612.8695
eV
原始总能量
-526.9475
eV

电子结构

间接带隙
4.1312
eV
直接带隙
4.1648
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5D6E24_1_spg167

分解产物

K2W2O7 KLa(WO4)2 ZrO2

计算时间

2024-07-05 03:56:06.841052

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: agm010828064).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010828064
data_agm010828064
_cell_length_a     14.55195
_cell_length_b     14.55195
_cell_length_c     14.55195
_cell_angle_alpha  45.01122
_cell_angle_beta   45.01122
_cell_angle_gamma  45.01122
_cell_volume       1402.94762
_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 0.64512 0.25000 0.85488 1.00000
  K2 K 0.25000 0.85488 0.64512 1.00000
  K3 K 0.85488 0.64512 0.25000 1.00000
  K4 K 0.75000 0.14512 0.35488 1.00000
  K5 K 0.14512 0.35488 0.75000 1.00000
  K6 K 0.35488 0.75000 0.14512 1.00000
  K7 K 0.35237 0.35237 0.35237 1.00000
  K8 K 0.85237 0.85237 0.85237 1.00000
  K9 K 0.64763 0.64763 0.64763 1.00000
  K10 K 0.14763 0.14763 0.14763 1.00000
  La1 La 0.25000 0.25000 0.25000 1.00000
  La2 La 0.75000 0.75000 0.75000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  W1 W 0.36545 0.99796 0.72312 1.00000
  W2 W 0.99796 0.72312 0.36545 1.00000
  W3 W 0.72312 0.36545 0.99796 1.00000
  W4 W 0.49796 0.86545 0.22312 1.00000
  W5 W 0.86545 0.22312 0.49796 1.00000
  W6 W 0.22312 0.49796 0.86545 1.00000
  W7 W 0.63455 0.00204 0.27688 1.00000
  W8 W 0.00204 0.27688 0.63455 1.00000
  W9 W 0.27688 0.63455 0.00204 1.00000
  W10 W 0.50204 0.13455 0.77688 1.00000
  W11 W 0.13455 0.77688 0.50204 1.00000
  W12 W 0.77688 0.50204 0.13455 1.00000
  O1 O 0.36056 0.96016 0.63417 1.00000
  O2 O 0.96016 0.63417 0.36056 1.00000
  O3 O 0.63417 0.36056 0.96016 1.00000
  O4 O 0.46016 0.86056 0.13417 1.00000
  O5 O 0.86056 0.13417 0.46016 1.00000
  O6 O 0.13417 0.46016 0.86056 1.00000
  O7 O 0.63944 0.03984 0.36583 1.00000
  O8 O 0.03984 0.36583 0.63944 1.00000
  O9 O 0.36583 0.63944 0.03984 1.00000
  O10 O 0.53984 0.13944 0.86583 1.00000
  O11 O 0.13944 0.86583 0.53984 1.00000
  O12 O 0.86583 0.53984 0.13944 1.00000
  O13 O 0.19640 0.00883 0.88830 1.00000
  O14 O 0.00883 0.88830 0.19640 1.00000
  O15 O 0.88830 0.19640 0.00883 1.00000
  O16 O 0.50883 0.69640 0.38830 1.00000
  O17 O 0.69640 0.38830 0.50883 1.00000
  O18 O 0.38830 0.50883 0.69640 1.00000
  O19 O 0.80360 0.99117 0.11170 1.00000
  O20 O 0.99117 0.11170 0.80360 1.00000
  O21 O 0.11170 0.80360 0.99117 1.00000
  O22 O 0.49117 0.30360 0.61170 1.00000
  O23 O 0.30360 0.61170 0.49117 1.00000
  O24 O 0.61170 0.49117 0.30360 1.00000
  O25 O 0.37545 0.16708 0.61014 1.00000
  O26 O 0.16708 0.61014 0.37545 1.00000
  O27 O 0.61014 0.37545 0.16708 1.00000
  O28 O 0.66708 0.87545 0.11014 1.00000
  O29 O 0.87545 0.11014 0.66708 1.00000
  O30 O 0.11014 0.66708 0.87545 1.00000
  O31 O 0.62455 0.83292 0.38986 1.00000
  O32 O 0.83292 0.38986 0.62455 1.00000
  O33 O 0.38986 0.62455 0.83292 1.00000
  O34 O 0.33292 0.12455 0.88986 1.00000
  O35 O 0.12455 0.88986 0.33292 1.00000
  O36 O 0.88986 0.33292 0.12455 1.00000
  O37 O 0.52146 0.85257 0.76612 1.00000
  O38 O 0.85257 0.76612 0.52146 1.00000
  O39 O 0.76612 0.52146 0.85257 1.00000
  O40 O 0.35257 0.02146 0.26612 1.00000
  O41 O 0.02146 0.26612 0.35257 1.00000
  O42 O 0.26612 0.35257 0.02146 1.00000
  O43 O 0.47854 0.14743 0.23388 1.00000
  O44 O 0.14743 0.23388 0.47854 1.00000
  O45 O 0.23388 0.47854 0.14743 1.00000
  O46 O 0.64743 0.97854 0.73388 1.00000
  O47 O 0.97854 0.73388 0.64743 1.00000
  O48 O 0.73388 0.64743 0.97854 1.00000
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