K2BiN2(O2F)3

Alexandria ALEX

Alex-ID: agm010733981 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

K2BiN2(O2F)3

Alex-ID

agm010733981

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

914.18

Å³

晶胞参数 a

10.5533

晶胞参数 b

7.5219

晶胞参数 c

11.9305

α 角

90.00

β 角

105.14

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2BiN2(O2F)3

8.00 · 14.3%

4.00 · 7.1%

8.00 · 14.3%

24.00 · 42.9%

12.00 · 21.4%

能量与稳定性

凸包上方能量

0.0193

eV/atom

形成能

-1.8530

eV/atom

校正后总能量

-327.7718

原始总能量

-310.9168

电子结构

间接带隙

2.6747

直接带隙

2.6747

费米能级态密度

0.0000

总磁矩

0.1031

μB

其他信息

原型 ID

AB2C2D3E6_0_spg4

分解产物

KNO3 BiF3

计算时间

2025-03-13 05:21:10

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: agm010733981).

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 agm010733981
data_agm010733981
_cell_length_a     10.55330
_cell_length_b     7.52193
_cell_length_c     11.93050
_cell_angle_alpha  90.00000
_cell_angle_beta   105.14171
_cell_angle_gamma  90.00000
_cell_volume       914.17769
_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 0.55513 0.79785 0.09204 1.00000
  K2 K 0.44487 0.29785 0.90796 1.00000
  K3 K 0.15907 0.01082 0.48978 1.00000
  K4 K 0.84093 0.51082 0.51022 1.00000
  K5 K 0.46792 0.23325 0.33873 1.00000
  K6 K 0.53208 0.73325 0.66127 1.00000
  K7 K 0.15343 0.02177 0.08625 1.00000
  K8 K 0.84657 0.52177 0.91375 1.00000
  Bi1 Bi 0.75023 0.28068 0.18715 1.00000
  Bi2 Bi 0.24977 0.78068 0.81285 1.00000
  Bi3 Bi 0.11329 0.44317 0.28086 1.00000
  Bi4 Bi 0.88671 0.94317 0.71914 1.00000
  N1 N 0.38656 0.78464 0.34497 1.00000
  N2 N 0.61344 0.28464 0.65503 1.00000
  N3 N 0.23856 0.54229 0.07920 1.00000
  N4 N 0.76144 0.04229 0.92080 1.00000
  N5 N 0.77580 0.01668 0.45633 1.00000
  N6 N 0.22420 0.51668 0.54367 1.00000
  N7 N 0.92298 0.80136 0.22585 1.00000
  N8 N 0.07702 0.30136 0.77415 1.00000
  O1 O 0.36332 0.61851 0.34626 1.00000
  O2 O 0.63668 0.11851 0.65374 1.00000
  O3 O 0.71241 0.04905 0.35337 1.00000
  O4 O 0.28759 0.54905 0.64663 1.00000
  O5 O 0.39447 0.85976 0.25203 1.00000
  O6 O 0.60553 0.35976 0.74797 1.00000
  O7 O 0.14772 0.64265 0.09387 1.00000
  O8 O 0.85228 0.14265 0.90613 1.00000
  O9 O 0.68530 0.09130 0.98048 1.00000
  O10 O 0.31470 0.59130 0.01952 1.00000
  O11 O 0.25333 0.38964 0.12712 1.00000
  O12 O 0.74667 0.88964 0.87288 1.00000
  O13 O 0.40210 0.87510 0.43748 1.00000
  O14 O 0.59790 0.37510 0.56252 1.00000
  O15 O 0.75850 0.86952 0.50313 1.00000
  O16 O 0.24150 0.36952 0.49687 1.00000
  O17 O 0.85628 0.12785 0.51609 1.00000
  O18 O 0.14372 0.62785 0.48391 1.00000
  O19 O 0.90548 0.63801 0.24983 1.00000
  O20 O 0.09452 0.13801 0.75017 1.00000
  O21 O 0.03683 0.86678 0.25738 1.00000
  O22 O 0.96317 0.36678 0.74262 1.00000
  O23 O 0.82623 0.89179 0.17108 1.00000
  O24 O 0.17377 0.39179 0.82892 1.00000
  F1 F 0.67483 0.44510 0.30084 1.00000
  F2 F 0.32517 0.94510 0.69916 1.00000
  F3 F 0.67704 0.47681 0.05434 1.00000
  F4 F 0.32296 0.97681 0.94566 1.00000
  F5 F 0.55335 0.17347 0.14040 1.00000
  F6 F 0.44665 0.67347 0.85960 1.00000
  F7 F 0.96702 0.31409 0.35493 1.00000
  F8 F 0.03298 0.81409 0.64507 1.00000
  F9 F 0.96890 0.33775 0.12573 1.00000
  F10 F 0.03110 0.83775 0.87427 1.00000
  F11 F 0.20340 0.18081 0.29672 1.00000
  F12 F 0.79660 0.68081 0.70328 1.00000

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