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K5SrZr(MoO4)6

Alexandria ALEX

Alex-ID: agm010836331 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
K5SrZr(MoO4)6
Alex-ID
agm010836331
元素数
5
位点数
74
空间群
R-3c (#167)
晶系
trigonal
体积
1,395.52
ų
晶胞参数 a
14.5672
Å
晶胞参数 b
14.5672
Å
晶胞参数 c
14.5672
Å
α 角
44.78
°
β 角
44.78
°
γ 角
44.78
°

组成

元素组成（原子分数）
组成信息
化学式
K5SrZr(MoO4)6
K
10.00 · 13.5%
Sr
2.00 · 2.7%
Zr
2.00 · 2.7%
Mo
12.00 · 16.2%
O
48.00 · 64.9%

能量与稳定性

凸包上方能量
0.0513
eV/atom
形成能
-2.3533
eV/atom
校正后总能量
-573.6080
eV
原始总能量
-497.5261
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
21.8303
总磁矩
2.4779
μB

其他信息

原型 ID

ABC5D6E24_1_spg167

分解产物

K8Zr(MoO4)6 K2Mo3O10 KO12 SrMoO4 ZrO2

计算时间

2024-09-22 06:44:22.946169

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: agm010836331).

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 agm010836331
data_agm010836331
_cell_length_a     14.56719
_cell_length_b     14.56719
_cell_length_c     14.56719
_cell_angle_alpha  44.78377
_cell_angle_beta   44.78377
_cell_angle_gamma  44.78377
_cell_volume       1395.51776
_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 0.85797 0.85797 0.85797 1.00000
  K2 K 0.75000 0.13036 0.36964 1.00000
  K3 K 0.36964 0.75000 0.13036 1.00000
  K4 K 0.13036 0.36964 0.75000 1.00000
  K5 K 0.64203 0.64203 0.64203 1.00000
  K6 K 0.35797 0.35797 0.35797 1.00000
  K7 K 0.86964 0.63036 0.25000 1.00000
  K8 K 0.63036 0.25000 0.86964 1.00000
  K9 K 0.25000 0.86964 0.63036 1.00000
  K10 K 0.14203 0.14203 0.14203 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.25000 0.25000 0.25000 1.00000
  Zr2 Zr 0.75000 0.75000 0.75000 1.00000
  Mo1 Mo 0.03321 0.26277 0.60639 1.00000
  Mo2 Mo 0.60639 0.03321 0.26277 1.00000
  Mo3 Mo 0.26277 0.60639 0.03321 1.00000
  Mo4 Mo 0.46679 0.89361 0.23723 1.00000
  Mo5 Mo 0.23723 0.46679 0.89361 1.00000
  Mo6 Mo 0.10639 0.76277 0.53321 1.00000
  Mo7 Mo 0.89361 0.23723 0.46679 1.00000
  Mo8 Mo 0.76277 0.53321 0.10639 1.00000
  Mo9 Mo 0.53321 0.10639 0.76277 1.00000
  Mo10 Mo 0.73723 0.39361 0.96679 1.00000
  Mo11 Mo 0.39361 0.96679 0.73723 1.00000
  Mo12 Mo 0.96679 0.73723 0.39361 1.00000
  O1 O 0.09028 0.32635 0.61928 1.00000
  O2 O 0.61928 0.09028 0.32635 1.00000
  O3 O 0.87518 0.39985 0.57493 1.00000
  O4 O 0.99549 0.11450 0.77151 1.00000
  O5 O 0.18289 0.20097 0.45948 1.00000
  O6 O 0.45948 0.18289 0.20097 1.00000
  O7 O 0.77151 0.99549 0.11450 1.00000
  O8 O 0.32635 0.61928 0.09028 1.00000
  O9 O 0.11450 0.77151 0.99549 1.00000
  O10 O 0.57493 0.87518 0.39985 1.00000
  O11 O 0.39985 0.57493 0.87518 1.00000
  O12 O 0.20097 0.45948 0.18289 1.00000
  O13 O 0.31711 0.04052 0.29903 1.00000
  O14 O 0.62482 0.92507 0.10015 1.00000
  O15 O 0.10015 0.62482 0.92507 1.00000
  O16 O 0.50451 0.72849 0.38550 1.00000
  O17 O 0.11928 0.82635 0.59028 1.00000
  O18 O 0.40972 0.88072 0.17365 1.00000
  O19 O 0.38550 0.50451 0.72849 1.00000
  O20 O 0.29903 0.31711 0.04052 1.00000
  O21 O 0.04052 0.29903 0.31711 1.00000
  O22 O 0.72849 0.38550 0.50451 1.00000
  O23 O 0.82635 0.59028 0.11928 1.00000
  O24 O 0.92507 0.10015 0.62482 1.00000
  O25 O 0.07493 0.89985 0.37518 1.00000
  O26 O 0.17365 0.40972 0.88072 1.00000
  O27 O 0.27151 0.61450 0.49549 1.00000
  O28 O 0.95948 0.70097 0.68289 1.00000
  O29 O 0.70097 0.68289 0.95948 1.00000
  O30 O 0.61450 0.49549 0.27151 1.00000
  O31 O 0.59028 0.11928 0.82635 1.00000
  O32 O 0.88072 0.17365 0.40972 1.00000
  O33 O 0.49549 0.27151 0.61450 1.00000
  O34 O 0.89985 0.37518 0.07493 1.00000
  O35 O 0.37518 0.07493 0.89985 1.00000
  O36 O 0.68289 0.95948 0.70097 1.00000
  O37 O 0.79903 0.54052 0.81711 1.00000
  O38 O 0.60015 0.42507 0.12482 1.00000
  O39 O 0.42507 0.12482 0.60015 1.00000
  O40 O 0.88550 0.22849 0.00451 1.00000
  O41 O 0.67365 0.38072 0.90972 1.00000
  O42 O 0.22849 0.00451 0.88550 1.00000
  O43 O 0.54052 0.81711 0.79903 1.00000
  O44 O 0.81711 0.79903 0.54052 1.00000
  O45 O 0.00451 0.88550 0.22849 1.00000
  O46 O 0.12482 0.60015 0.42507 1.00000
  O47 O 0.38072 0.90972 0.67365 1.00000
  O48 O 0.90972 0.67365 0.38072 1.00000
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