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K2Be3Ni2F12

Alexandria ALEX

Alex-ID: agm005228101 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式
K2Be3Ni2F12
Alex-ID
agm005228101
元素数
4
位点数
76
空间群
P2_13 (#198)
晶系
cubic
体积
1,001.98
ų
晶胞参数 a
10.0066
Å
晶胞参数 b
10.0066
Å
晶胞参数 c
10.0066
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
K2Be3Ni2F12
K
8.00 · 10.5%
Be
12.00 · 15.8%
Ni
8.00 · 10.5%
F
48.00 · 63.2%

能量与稳定性

凸包上方能量
0.0079
eV/atom
形成能
-3.0415
eV/atom
校正后总能量
-399.1415
eV
原始总能量
-381.8295
eV

电子结构

间接带隙
5.7713
eV
直接带隙
5.7816
eV
费米能级态密度
0.0000
总磁矩
15.7968
μB

其他信息

原型 ID

A2B2C3D12_1_spg198

分解产物

KBe3NiF9 KBeF3 NiF2

计算时间

2023-01-19 14:04:02.972745

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: agm005228101).

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 agm005228101
data_agm005228101
_cell_length_a     10.00661
_cell_length_b     10.00661
_cell_length_c     10.00661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1001.98344
_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 0.04712 0.04712 0.04712 1.00000
  K2 K 0.45288 0.95288 0.54712 1.00000
  K3 K 0.95288 0.54712 0.45288 1.00000
  K4 K 0.54712 0.45288 0.95288 1.00000
  K5 K 0.81311 0.81311 0.81311 1.00000
  K6 K 0.68689 0.18689 0.31311 1.00000
  K7 K 0.18689 0.31311 0.68689 1.00000
  K8 K 0.31311 0.68689 0.18689 1.00000
  Be1 Be 0.02312 0.21045 0.37700 1.00000
  Be2 Be 0.47688 0.78955 0.87700 1.00000
  Be3 Be 0.97688 0.71045 0.12300 1.00000
  Be4 Be 0.37700 0.02312 0.21045 1.00000
  Be5 Be 0.52312 0.28955 0.62300 1.00000
  Be6 Be 0.87700 0.47688 0.78955 1.00000
  Be7 Be 0.12300 0.97688 0.71045 1.00000
  Be8 Be 0.62300 0.52312 0.28955 1.00000
  Be9 Be 0.21045 0.37700 0.02312 1.00000
  Be10 Be 0.71045 0.12300 0.97688 1.00000
  Be11 Be 0.28955 0.62300 0.52312 1.00000
  Be12 Be 0.78955 0.87700 0.47688 1.00000
  Ni1 Ni 0.33539 0.33539 0.33539 1.00000
  Ni2 Ni 0.16461 0.66461 0.83539 1.00000
  Ni3 Ni 0.66461 0.83539 0.16461 1.00000
  Ni4 Ni 0.83539 0.16461 0.66461 1.00000
  Ni5 Ni 0.60154 0.60154 0.60154 1.00000
  Ni6 Ni 0.89846 0.39846 0.10154 1.00000
  Ni7 Ni 0.39846 0.10154 0.89846 1.00000
  Ni8 Ni 0.10154 0.89846 0.39846 1.00000
  F1 F 0.01100 0.06443 0.32507 1.00000
  F2 F 0.48900 0.93557 0.82507 1.00000
  F3 F 0.98900 0.56443 0.17493 1.00000
  F4 F 0.32507 0.01100 0.06443 1.00000
  F5 F 0.51100 0.43557 0.67493 1.00000
  F6 F 0.82507 0.48900 0.93557 1.00000
  F7 F 0.17493 0.98900 0.56443 1.00000
  F8 F 0.67493 0.51100 0.43557 1.00000
  F9 F 0.06443 0.32507 0.01100 1.00000
  F10 F 0.56443 0.17493 0.98900 1.00000
  F11 F 0.43557 0.67493 0.51100 1.00000
  F12 F 0.93557 0.82507 0.48900 1.00000
  F13 F 0.26540 0.49035 0.44384 1.00000
  F14 F 0.23460 0.50965 0.94384 1.00000
  F15 F 0.73460 0.99035 0.05616 1.00000
  F16 F 0.44384 0.26540 0.49035 1.00000
  F17 F 0.76540 0.00965 0.55616 1.00000
  F18 F 0.94384 0.23460 0.50965 1.00000
  F19 F 0.05616 0.73460 0.99035 1.00000
  F20 F 0.55616 0.76540 0.00965 1.00000
  F21 F 0.49035 0.44384 0.26540 1.00000
  F22 F 0.99035 0.05616 0.73460 1.00000
  F23 F 0.00965 0.55616 0.76540 1.00000
  F24 F 0.50965 0.94384 0.23460 1.00000
  F25 F 0.04691 0.80624 0.22550 1.00000
  F26 F 0.45309 0.19376 0.72550 1.00000
  F27 F 0.95309 0.30624 0.27450 1.00000
  F28 F 0.22550 0.04691 0.80624 1.00000
  F29 F 0.54691 0.69376 0.77450 1.00000
  F30 F 0.72550 0.45309 0.19376 1.00000
  F31 F 0.27450 0.95309 0.30624 1.00000
  F32 F 0.77450 0.54691 0.69376 1.00000
  F33 F 0.80624 0.22550 0.04691 1.00000
  F34 F 0.30624 0.27450 0.95309 1.00000
  F35 F 0.69376 0.77450 0.54691 1.00000
  F36 F 0.19376 0.72550 0.45309 1.00000
  F37 F 0.17084 0.24605 0.40580 1.00000
  F38 F 0.32916 0.75395 0.90580 1.00000
  F39 F 0.82916 0.74605 0.09420 1.00000
  F40 F 0.40580 0.17084 0.24605 1.00000
  F41 F 0.67084 0.25395 0.59420 1.00000
  F42 F 0.90580 0.32916 0.75395 1.00000
  F43 F 0.09420 0.82916 0.74605 1.00000
  F44 F 0.59420 0.67084 0.25395 1.00000
  F45 F 0.24605 0.40580 0.17084 1.00000
  F46 F 0.74605 0.09420 0.82916 1.00000
  F47 F 0.25395 0.59420 0.67084 1.00000
  F48 F 0.75395 0.90580 0.32916 1.00000
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