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K3B6PO13

Alexandria ALEX

Alex-ID: agm020967367 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
K3B6PO13
Alex-ID
agm020967367
元素数
4
位点数
92
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,276.74
ų
晶胞参数 a
7.5108
Å
晶胞参数 b
9.6147
Å
晶胞参数 c
17.6798
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K3B6PO13
K
12.00 · 13.0%
B
24.00 · 26.1%
P
4.00 · 4.3%
O
52.00 · 56.5%

能量与稳定性

凸包上方能量
0.0068
eV/atom
形成能
-2.7891
eV/atom
校正后总能量
-709.5508
eV
原始总能量
-673.0317
eV

电子结构

间接带隙
4.0642
eV
直接带隙
4.0642
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6D13_4_spg62

分解产物

K5P3O10 KPO3 K5B19O31

计算时间

2024-10-03 01:38:56.562160

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: agm020967367).

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 agm020967367
data_agm020967367
_cell_length_a     7.51081
_cell_length_b     9.61472
_cell_length_c     17.67983
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1276.73767
_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 0.75272 0.56372 0.75000 1.00000
  K2 K 0.74290 0.44072 0.37961 1.00000
  K3 K 0.24290 0.05928 0.62039 1.00000
  K4 K 0.75710 0.94072 0.12039 1.00000
  K5 K 0.75710 0.94072 0.37961 1.00000
  K6 K 0.24728 0.43628 0.25000 1.00000
  K7 K 0.74728 0.06372 0.75000 1.00000
  K8 K 0.25710 0.55928 0.87961 1.00000
  K9 K 0.25272 0.93628 0.25000 1.00000
  K10 K 0.74290 0.44072 0.12039 1.00000
  K11 K 0.24290 0.05928 0.87961 1.00000
  K12 K 0.25710 0.55928 0.62039 1.00000
  B1 B 0.19640 0.81116 0.43117 1.00000
  B2 B 0.69352 0.93929 0.93016 1.00000
  B3 B 0.69640 0.68884 0.93117 1.00000
  B4 B 0.53035 0.81241 0.82397 1.00000
  B5 B 0.69640 0.68884 0.56883 1.00000
  B6 B 0.80648 0.43929 0.56984 1.00000
  B7 B 0.96965 0.31241 0.82397 1.00000
  B8 B 0.69352 0.93929 0.56984 1.00000
  B9 B 0.19640 0.81116 0.06883 1.00000
  B10 B 0.80648 0.43929 0.93016 1.00000
  B11 B 0.80360 0.18884 0.56883 1.00000
  B12 B 0.19352 0.56071 0.43016 1.00000
  B13 B 0.30360 0.31116 0.06883 1.00000
  B14 B 0.03035 0.68759 0.32397 1.00000
  B15 B 0.46965 0.18759 0.32397 1.00000
  B16 B 0.30648 0.06071 0.43016 1.00000
  B17 B 0.53035 0.81241 0.67603 1.00000
  B18 B 0.96965 0.31241 0.67603 1.00000
  B19 B 0.30648 0.06071 0.06984 1.00000
  B20 B 0.46965 0.18759 0.17603 1.00000
  B21 B 0.03035 0.68759 0.17603 1.00000
  B22 B 0.30360 0.31116 0.43117 1.00000
  B23 B 0.80360 0.18884 0.93117 1.00000
  B24 B 0.19352 0.56071 0.06984 1.00000
  P1 P 0.29971 0.30940 0.75000 1.00000
  P2 P 0.79971 0.19060 0.25000 1.00000
  P3 P 0.70029 0.69060 0.25000 1.00000
  P4 P 0.20029 0.80940 0.75000 1.00000
  O1 O 0.41199 0.06029 0.13180 1.00000
  O2 O 0.83316 0.68918 0.17785 1.00000
  O3 O 0.74667 0.81490 0.96550 1.00000
  O4 O 0.90836 0.18670 0.63121 1.00000
  O5 O 0.75331 0.56415 0.96401 1.00000
  O6 O 0.74669 0.06415 0.53599 1.00000
  O7 O 0.59164 0.68670 0.63121 1.00000
  O8 O 0.09164 0.81330 0.13121 1.00000
  O9 O 0.75331 0.56415 0.53599 1.00000
  O10 O 0.74667 0.81490 0.53450 1.00000
  O11 O 0.58801 0.93971 0.86820 1.00000
  O12 O 0.90695 0.05786 0.25000 1.00000
  O13 O 0.90175 0.32568 0.25000 1.00000
  O14 O 0.16684 0.31082 0.82215 1.00000
  O15 O 0.09164 0.81330 0.36879 1.00000
  O16 O 0.16684 0.31082 0.67785 1.00000
  O17 O 0.59825 0.82568 0.25000 1.00000
  O18 O 0.59164 0.68670 0.86879 1.00000
  O19 O 0.39177 0.18758 0.25000 1.00000
  O20 O 0.83316 0.68918 0.32215 1.00000
  O21 O 0.58801 0.93971 0.63180 1.00000
  O22 O 0.41199 0.06029 0.36820 1.00000
  O23 O 0.25331 0.93585 0.46401 1.00000
  O24 O 0.08801 0.56029 0.13180 1.00000
  O25 O 0.09825 0.67432 0.75000 1.00000
  O26 O 0.91199 0.43971 0.86820 1.00000
  O27 O 0.24669 0.43585 0.46401 1.00000
  O28 O 0.25333 0.18510 0.46550 1.00000
  O29 O 0.40836 0.31330 0.36879 1.00000
  O30 O 0.74669 0.06415 0.96401 1.00000
  O31 O 0.66684 0.18918 0.32215 1.00000
  O32 O 0.75333 0.31490 0.53450 1.00000
  O33 O 0.10823 0.68758 0.25000 1.00000
  O34 O 0.24667 0.68510 0.46550 1.00000
  O35 O 0.40175 0.17432 0.75000 1.00000
  O36 O 0.33316 0.81082 0.67785 1.00000
  O37 O 0.91199 0.43971 0.63180 1.00000
  O38 O 0.09305 0.94214 0.75000 1.00000
  O39 O 0.75333 0.31490 0.96550 1.00000
  O40 O 0.33316 0.81082 0.82215 1.00000
  O41 O 0.60823 0.81242 0.75000 1.00000
  O42 O 0.24667 0.68510 0.03450 1.00000
  O43 O 0.40695 0.44214 0.75000 1.00000
  O44 O 0.90836 0.18670 0.86879 1.00000
  O45 O 0.89177 0.31242 0.75000 1.00000
  O46 O 0.59305 0.55786 0.25000 1.00000
  O47 O 0.40836 0.31330 0.13121 1.00000
  O48 O 0.25333 0.18510 0.03450 1.00000
  O49 O 0.24669 0.43585 0.03599 1.00000
  O50 O 0.08801 0.56029 0.36820 1.00000
  O51 O 0.25331 0.93585 0.03599 1.00000
  O52 O 0.66684 0.18918 0.17785 1.00000
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