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Na6B4Pb2SeO16

Alexandria ALEX

Alex-ID: agm010913845 · 空间群: Fd-3 (#203)

Alexandria Database API

基础信息

化学式
Na6B4Pb2SeO16
Alex-ID
agm010913845
元素数
5
位点数
58
空间群
Fd-3 (#203)
晶系
cubic
体积
761.16
ų
晶胞参数 a
10.2486
Å
晶胞参数 b
10.2486
Å
晶胞参数 c
10.2486
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na6B4Pb2SeO16
Na
12.00 · 20.7%
B
8.00 · 13.8%
Pb
4.00 · 6.9%
Se
2.00 · 3.4%
O
32.00 · 55.2%

能量与稳定性

凸包上方能量
0.0014
eV/atom
形成能
-2.1372
eV/atom
校正后总能量
-373.6806
eV
原始总能量
-351.2073
eV

电子结构

间接带隙
1.7476
eV
直接带隙
1.7661
eV
费米能级态密度
0.0000
总磁矩
-0.0003
μB

其他信息

原型 ID

AB2C4D6E16_0_spg227

分解产物

Na3B7O12 PbO2 Na2SeO4 Na2PbO3

计算时间

2025-01-22 07:02:48

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: agm010913845).

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 agm010913845
data_agm010913845
_cell_length_a     10.24856
_cell_length_b     10.24856
_cell_length_c     10.24856
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       761.15601
_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
  Na1 Na 0.46436 0.03564 0.46436 1.00000
  Na2 Na 0.21436 0.21436 0.78564 1.00000
  Na3 Na 0.46436 0.03564 0.03564 1.00000
  Na4 Na 0.03564 0.46436 0.46436 1.00000
  Na5 Na 0.78564 0.78564 0.21436 1.00000
  Na6 Na 0.21436 0.78564 0.21436 1.00000
  Na7 Na 0.03564 0.46436 0.03564 1.00000
  Na8 Na 0.46436 0.46436 0.03564 1.00000
  Na9 Na 0.21436 0.78564 0.78564 1.00000
  Na10 Na 0.78564 0.21436 0.21436 1.00000
  Na11 Na 0.03564 0.03564 0.46436 1.00000
  Na12 Na 0.78564 0.21436 0.78564 1.00000
  B1 B 0.84305 0.84305 0.47085 1.00000
  B2 B 0.47085 0.84305 0.84305 1.00000
  B3 B 0.84305 0.84305 0.84305 1.00000
  B4 B 0.84305 0.47085 0.84305 1.00000
  B5 B 0.40695 0.77915 0.40695 1.00000
  B6 B 0.77915 0.40695 0.40695 1.00000
  B7 B 0.40695 0.40695 0.40695 1.00000
  B8 B 0.40695 0.40695 0.77915 1.00000
  Pb1 Pb 0.62500 0.62500 0.12500 1.00000
  Pb2 Pb 0.62500 0.62500 0.62500 1.00000
  Pb3 Pb 0.62500 0.12500 0.62500 1.00000
  Pb4 Pb 0.12500 0.62500 0.62500 1.00000
  Se1 Se 0.25000 0.25000 0.25000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.42175 0.26247 0.53202 1.00000
  O2 O 0.26247 0.42175 0.78376 1.00000
  O3 O 0.71798 0.98753 0.46624 1.00000
  O4 O 0.82825 0.71798 0.46624 1.00000
  O5 O 0.18313 0.45061 0.18313 1.00000
  O6 O 0.46624 0.98753 0.82825 1.00000
  O7 O 0.46624 0.82825 0.71798 1.00000
  O8 O 0.45061 0.18313 0.18313 1.00000
  O9 O 0.18313 0.18313 0.18313 1.00000
  O10 O 0.98753 0.71798 0.82825 1.00000
  O11 O 0.71798 0.82825 0.98753 1.00000
  O12 O 0.18313 0.18313 0.45061 1.00000
  O13 O 0.98753 0.46624 0.71798 1.00000
  O14 O 0.46624 0.71798 0.98753 1.00000
  O15 O 0.71798 0.46624 0.82825 1.00000
  O16 O 0.42175 0.78376 0.26247 1.00000
  O17 O 0.82825 0.46624 0.98753 1.00000
  O18 O 0.53202 0.78376 0.42175 1.00000
  O19 O 0.78376 0.53202 0.26247 1.00000
  O20 O 0.26247 0.78376 0.53202 1.00000
  O21 O 0.06687 0.06687 0.79939 1.00000
  O22 O 0.53202 0.42175 0.26247 1.00000
  O23 O 0.26247 0.53202 0.42175 1.00000
  O24 O 0.79939 0.06687 0.06687 1.00000
  O25 O 0.06687 0.06687 0.06687 1.00000
  O26 O 0.78376 0.42175 0.53202 1.00000
  O27 O 0.78376 0.26247 0.42175 1.00000
  O28 O 0.06687 0.79939 0.06687 1.00000
  O29 O 0.42175 0.53202 0.78376 1.00000
  O30 O 0.53202 0.26247 0.78376 1.00000
  O31 O 0.98753 0.82825 0.46624 1.00000
  O32 O 0.82825 0.98753 0.71798 1.00000
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