K3Zn(BO2)5

Alexandria ALEX

Alex-ID: agm020786366 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K3Zn(BO2)5

Alex-ID

agm020786366

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,081.78

Å³

晶胞参数 a

9.3700

晶胞参数 b

10.0943

晶胞参数 c

13.3459

α 角

58.98

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

K3Zn(BO2)5

12.00 · 15.8%

4.00 · 5.3%

20.00 · 26.3%

40.00 · 52.6%

能量与稳定性

凸包上方能量

0.0024

eV/atom

形成能

-2.6509

eV/atom

校正后总能量

-551.6870

原始总能量

-523.5954

电子结构

间接带隙

4.3395

直接带隙

4.3794

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C5D10_6_spg14

分解产物

K3Zn(BO2)5

计算时间

2024-08-25 16:20:08.092982

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: agm020786366).

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 agm020786366
data_agm020786366
_cell_length_a     9.37001
_cell_length_b     10.09430
_cell_length_c     13.34590
_cell_angle_alpha  58.98051
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1081.78437
_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 0.57377 0.69137 0.80192 1.00000
  K2 K 0.92623 0.69137 0.30192 1.00000
  K3 K 0.42623 0.30863 0.19808 1.00000
  K4 K 0.07377 0.30863 0.69808 1.00000
  K5 K 0.66317 0.43908 0.61529 1.00000
  K6 K 0.83683 0.43908 0.11529 1.00000
  K7 K 0.33683 0.56092 0.38471 1.00000
  K8 K 0.16317 0.56092 0.88471 1.00000
  K9 K 0.35332 0.96837 0.85347 1.00000
  K10 K 0.14668 0.96837 0.35347 1.00000
  K11 K 0.64668 0.03163 0.14653 1.00000
  K12 K 0.85332 0.03163 0.64653 1.00000
  Zn1 Zn 0.31110 0.66176 0.57696 1.00000
  Zn2 Zn 0.18890 0.66176 0.07696 1.00000
  Zn3 Zn 0.68890 0.33824 0.42304 1.00000
  Zn4 Zn 0.81110 0.33824 0.92304 1.00000
  B1 B 0.88305 0.63524 0.72436 1.00000
  B2 B 0.61695 0.63524 0.22436 1.00000
  B3 B 0.11695 0.36476 0.27564 1.00000
  B4 B 0.38305 0.36476 0.77564 1.00000
  B5 B 0.31778 0.91158 0.61858 1.00000
  B6 B 0.18222 0.91158 0.11858 1.00000
  B7 B 0.68222 0.08842 0.38142 1.00000
  B8 B 0.81778 0.08842 0.88142 1.00000
  B9 B 0.00729 0.67402 0.54856 1.00000
  B10 B 0.49271 0.67402 0.04856 1.00000
  B11 B 0.99271 0.32598 0.45144 1.00000
  B12 B 0.50729 0.32598 0.95144 1.00000
  B13 B 0.53982 0.85538 0.43191 1.00000
  B14 B 0.96018 0.85538 0.93191 1.00000
  B15 B 0.46018 0.14462 0.56809 1.00000
  B16 B 0.03982 0.14462 0.06809 1.00000
  B17 B 0.78152 0.82547 0.52415 1.00000
  B18 B 0.71848 0.82547 0.02415 1.00000
  B19 B 0.21848 0.17453 0.47585 1.00000
  B20 B 0.28152 0.17453 0.97585 1.00000
  O1 O 0.41025 0.80104 0.42635 1.00000
  O2 O 0.08975 0.80104 0.92635 1.00000
  O3 O 0.58975 0.19896 0.57365 1.00000
  O4 O 0.91025 0.19896 0.07365 1.00000
  O5 O 0.31618 0.75493 0.67513 1.00000
  O6 O 0.18382 0.75493 0.17513 1.00000
  O7 O 0.68382 0.24507 0.32487 1.00000
  O8 O 0.81618 0.24507 0.82487 1.00000
  O9 O 0.59817 0.77521 0.97821 1.00000
  O10 O 0.90183 0.77521 0.47821 1.00000
  O11 O 0.40183 0.22479 0.02179 1.00000
  O12 O 0.09817 0.22479 0.52179 1.00000
  O13 O 0.80055 0.76371 0.65200 1.00000
  O14 O 0.69945 0.76371 0.15200 1.00000
  O15 O 0.19945 0.23629 0.34800 1.00000
  O16 O 0.30055 0.23629 0.84800 1.00000
  O17 O 0.42898 0.98426 0.64608 1.00000
  O18 O 0.07102 0.98426 0.14608 1.00000
  O19 O 0.57102 0.01574 0.35392 1.00000
  O20 O 0.92898 0.01574 0.85392 1.00000
  O21 O 0.12646 0.65203 0.50196 1.00000
  O22 O 0.37354 0.65203 0.00196 1.00000
  O23 O 0.87354 0.34797 0.49804 1.00000
  O24 O 0.62646 0.34797 0.99804 1.00000
  O25 O 0.28191 0.00430 0.03593 1.00000
  O26 O 0.21809 0.00430 0.53593 1.00000
  O27 O 0.71809 0.99570 0.96407 1.00000
  O28 O 0.78191 0.99570 0.46407 1.00000
  O29 O 0.48788 0.40997 0.82848 1.00000
  O30 O 0.01212 0.40997 0.32848 1.00000
  O31 O 0.51212 0.59003 0.17152 1.00000
  O32 O 0.98788 0.59003 0.67152 1.00000
  O33 O 0.36785 0.44293 0.65846 1.00000
  O34 O 0.13215 0.44293 0.15846 1.00000
  O35 O 0.63215 0.55707 0.34154 1.00000
  O36 O 0.86785 0.55707 0.84154 1.00000
  O37 O 0.64546 0.76435 0.50901 1.00000
  O38 O 0.85454 0.76435 0.00901 1.00000
  O39 O 0.35454 0.23565 0.49099 1.00000
  O40 O 0.14546 0.23565 0.99099 1.00000

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