KInBP2HO9

Alexandria ALEX

Alex-ID: agm003239488 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KInBP2HO9

Alex-ID

agm003239488

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

377.63

Å³

晶胞参数 a

5.3499

晶胞参数 b

8.4855

晶胞参数 c

8.4578

α 角

88.56

β 角

80.02

γ 角

87.17

组成

元素组成（原子分数）

组成信息

化学式

KInBP2HO9

2.00 · 6.7%

4.00 · 13.3%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5396

eV/atom

校正后总能量

-214.5917

原始总能量

-201.9505

电子结构

间接带隙

4.0970

直接带隙

4.1479

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

ABCDE2F9_0_spg2

分解产物

KInBP2HO9

计算时间

2021-12-23 19:55:31.585046

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: agm003239488).

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 agm003239488
data_agm003239488
_cell_length_a     5.34991
_cell_length_b     8.48552
_cell_length_c     8.45784
_cell_angle_alpha  88.56260
_cell_angle_beta   80.01518
_cell_angle_gamma  87.16791
_cell_volume       377.62787
_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 0.28176 0.17135 0.88160 1.00000
  K2 K 0.71824 0.82865 0.11840 1.00000
  In1 In 0.28336 0.69003 0.79291 1.00000
  In2 In 0.71664 0.30997 0.20709 1.00000
  B1 B 0.10568 0.77261 0.43647 1.00000
  B2 B 0.89432 0.22739 0.56353 1.00000
  P1 P 0.21481 0.56410 0.19069 1.00000
  P2 P 0.78519 0.43590 0.80931 1.00000
  P3 P 0.80926 0.92192 0.69859 1.00000
  P4 P 0.19074 0.07808 0.30141 1.00000
  H1 H 0.39490 0.61739 0.46566 1.00000
  H2 H 0.60510 0.38261 0.53434 1.00000
  O1 O 0.28575 0.67875 0.04691 1.00000
  O2 O 0.71425 0.32125 0.95309 1.00000
  O3 O 0.28030 0.69222 0.53397 1.00000
  O4 O 0.71970 0.30778 0.46603 1.00000
  O5 O 0.03179 0.90584 0.79238 1.00000
  O6 O 0.96821 0.09416 0.20762 1.00000
  O7 O 0.56171 0.86602 0.79732 1.00000
  O8 O 0.43829 0.13398 0.20268 1.00000
  O9 O 0.92480 0.57747 0.85010 1.00000
  O10 O 0.07520 0.42253 0.14990 1.00000
  O11 O 0.87142 0.83117 0.53661 1.00000
  O12 O 0.12858 0.16883 0.46339 1.00000
  O13 O 0.02977 0.66024 0.32509 1.00000
  O14 O 0.97023 0.33976 0.67491 1.00000
  O15 O 0.75124 0.09966 0.65907 1.00000
  O16 O 0.24876 0.90034 0.34093 1.00000
  O17 O 0.45889 0.51543 0.26140 1.00000
  O18 O 0.54111 0.48457 0.73860 1.00000

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