KBaAlAsHO5F2

Alexandria ALEX

Alex-ID: agm006255487 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

KBaAlAsHO5F2

Alex-ID

agm006255487

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

344.96

Å³

晶胞参数 a

7.7791

晶胞参数 b

6.3604

晶胞参数 c

7.5892

α 角

66.73

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

KBaAlAsHO5F2

2.00 · 8.3%

10.00 · 41.7%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0419

eV/atom

形成能

-2.7315

eV/atom

校正后总能量

-150.1393

原始总能量

-143.1164

电子结构

间接带隙

3.9423

直接带隙

3.9699

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCDEF2G5_0_spg11

分解产物

K3Al2(AsO4)3 K2Ba2Al2AsO4F9 K2AsHO4 AlHO2 Ba5As3O12F H2O

计算时间

2024-04-07 09:45:49

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: agm006255487).

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 agm006255487
data_agm006255487
_cell_length_a     7.77914
_cell_length_b     6.36036
_cell_length_c     7.58922
_cell_angle_alpha  66.73267
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.96170
_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 0.25000 0.45589 0.54107 1.00000
  K2 K 0.75000 0.54411 0.45893 1.00000
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  As1 As 0.25000 0.98437 0.13900 1.00000
  As2 As 0.75000 0.01563 0.86100 1.00000
  H1 H 0.25000 0.97714 0.71209 1.00000
  H2 H 0.75000 0.02286 0.28791 1.00000
  O1 O 0.43578 0.98549 0.26413 1.00000
  O2 O 0.56422 0.01451 0.73587 1.00000
  O3 O 0.93578 0.01451 0.73587 1.00000
  O4 O 0.06422 0.98549 0.26413 1.00000
  O5 O 0.25000 0.24170 0.94317 1.00000
  O6 O 0.75000 0.75830 0.05683 1.00000
  O7 O 0.25000 0.74975 0.08168 1.00000
  O8 O 0.75000 0.25025 0.91832 1.00000
  O9 O 0.25000 0.99987 0.57693 1.00000
  O10 O 0.75000 0.00013 0.42307 1.00000
  F1 F 0.49874 0.31520 0.38043 1.00000
  F2 F 0.50126 0.68480 0.61957 1.00000
  F3 F 0.99874 0.68480 0.61957 1.00000
  F4 F 0.00126 0.31520 0.38043 1.00000

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