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Fe2Ni6Te3PbO18

Alexandria ALEX

Alex-ID: agm010901636 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式
Fe2Ni6Te3PbO18
Alex-ID
agm010901636
元素数
5
位点数
60
空间群
P6_3/m (#176)
晶系
hexagonal
体积
677.58
ų
晶胞参数 a
9.3913
Å
晶胞参数 b
9.3913
Å
晶胞参数 c
8.8711
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Fe2Ni6Te3PbO18
Fe
4.00 · 6.7%
Ni
12.00 · 20.0%
Te
6.00 · 10.0%
Pb
2.00 · 3.3%
O
36.00 · 60.0%

能量与稳定性

凸包上方能量
0.0675
eV/atom
形成能
-1.3000
eV/atom
校正后总能量
-386.0172
eV
原始总能量
-323.8348
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0402
eV
费米能级态密度
4.0588
总磁矩
7.8246
μB

其他信息

原型 ID

AB2C3D6E18_10_spg176

分解产物

Ni2Te3O8 Ni3TeO6 Ni9Te5(PbO5)6 Fe2O3 Ni

计算时间

2025-01-21 11:17:43

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: agm010901636).

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 agm010901636
data_agm010901636
_cell_length_a     9.39128
_cell_length_b     9.39128
_cell_length_c     8.87114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       677.57921
_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
  Fe1 Fe 0.66667 0.33333 0.55912 1.00000
  Fe2 Fe 0.33333 0.66667 0.44088 1.00000
  Fe3 Fe 0.33333 0.66667 0.05912 1.00000
  Fe4 Fe 0.66667 0.33333 0.94088 1.00000
  Ni1 Ni 0.98644 0.34750 0.58912 1.00000
  Ni2 Ni 0.65250 0.63894 0.91088 1.00000
  Ni3 Ni 0.36106 0.01356 0.58912 1.00000
  Ni4 Ni 0.34750 0.36106 0.41088 1.00000
  Ni5 Ni 0.34750 0.36106 0.08912 1.00000
  Ni6 Ni 0.63894 0.98644 0.41088 1.00000
  Ni7 Ni 0.01356 0.65250 0.08912 1.00000
  Ni8 Ni 0.36106 0.01356 0.91088 1.00000
  Ni9 Ni 0.65250 0.63894 0.58912 1.00000
  Ni10 Ni 0.63894 0.98644 0.08912 1.00000
  Ni11 Ni 0.98644 0.34750 0.91088 1.00000
  Ni12 Ni 0.01356 0.65250 0.41088 1.00000
  Te1 Te 0.36252 0.02831 0.25000 1.00000
  Te2 Te 0.97169 0.33421 0.25000 1.00000
  Te3 Te 0.33421 0.36252 0.75000 1.00000
  Te4 Te 0.02831 0.66579 0.75000 1.00000
  Te5 Te 0.63748 0.97169 0.75000 1.00000
  Te6 Te 0.66579 0.63748 0.25000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.44541 0.86126 0.25000 1.00000
  O2 O 0.39470 0.53031 0.58120 1.00000
  O3 O 0.46969 0.86439 0.58120 1.00000
  O4 O 0.86439 0.39470 0.41880 1.00000
  O5 O 0.20558 0.90209 0.41049 1.00000
  O6 O 0.20558 0.90209 0.08951 1.00000
  O7 O 0.90209 0.69651 0.91049 1.00000
  O8 O 0.18884 0.89856 0.75000 1.00000
  O9 O 0.70972 0.81116 0.75000 1.00000
  O10 O 0.79442 0.09791 0.58951 1.00000
  O11 O 0.53031 0.13561 0.41880 1.00000
  O12 O 0.90209 0.69651 0.58951 1.00000
  O13 O 0.09791 0.30349 0.08951 1.00000
  O14 O 0.30349 0.20558 0.58951 1.00000
  O15 O 0.86439 0.39470 0.08120 1.00000
  O16 O 0.81116 0.10144 0.25000 1.00000
  O17 O 0.60530 0.46969 0.41880 1.00000
  O18 O 0.69651 0.79442 0.41049 1.00000
  O19 O 0.13561 0.60530 0.58120 1.00000
  O20 O 0.41586 0.55459 0.25000 1.00000
  O21 O 0.13561 0.60530 0.91880 1.00000
  O22 O 0.86126 0.41586 0.75000 1.00000
  O23 O 0.13874 0.58414 0.25000 1.00000
  O24 O 0.58414 0.44541 0.75000 1.00000
  O25 O 0.30349 0.20558 0.91049 1.00000
  O26 O 0.79442 0.09791 0.91049 1.00000
  O27 O 0.60530 0.46969 0.08120 1.00000
  O28 O 0.55459 0.13874 0.75000 1.00000
  O29 O 0.53031 0.13561 0.08120 1.00000
  O30 O 0.29028 0.18884 0.25000 1.00000
  O31 O 0.09791 0.30349 0.41049 1.00000
  O32 O 0.10144 0.29028 0.75000 1.00000
  O33 O 0.89856 0.70972 0.25000 1.00000
  O34 O 0.46969 0.86439 0.91880 1.00000
  O35 O 0.39470 0.53031 0.91880 1.00000
  O36 O 0.69651 0.79442 0.08951 1.00000
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