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Nb3Te4ClO15

Alexandria ALEX

Alex-ID: agm005283134 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Nb3Te4ClO15
Alex-ID
agm005283134
元素数
4
位点数
92
空间群
C2/c (#15)
晶系
monoclinic
体积
1,504.10
ų
晶胞参数 a
10.4969
Å
晶胞参数 b
10.4969
Å
晶胞参数 c
21.6242
Å
α 角
65.59
°
β 角
65.59
°
γ 角
44.89
°

组成

元素组成（原子分数）
组成信息
化学式
Nb3Te4ClO15
Nb
12.00 · 13.0%
Te
16.00 · 17.4%
Cl
4.00 · 4.3%
O
60.00 · 65.2%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.1935
eV/atom
校正后总能量
-675.4120
eV
原始总能量
-633.2746
eV

电子结构

间接带隙
2.3141
eV
直接带隙
2.3144
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D15_3_spg15

分解产物

Nb3Te4ClO15

计算时间

2023-05-02 07:47:10.156788

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: agm005283134).

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 agm005283134
data_agm005283134
_cell_length_a     10.49687
_cell_length_b     10.49687
_cell_length_c     21.62425
_cell_angle_alpha  65.58916
_cell_angle_beta   65.58916
_cell_angle_gamma  44.89074
_cell_volume       1504.09823
_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
  Nb1 Nb 0.14299 0.36575 0.25262 1.00000
  Nb2 Nb 0.63425 0.85701 0.24738 1.00000
  Nb3 Nb 0.85701 0.63425 0.74738 1.00000
  Nb4 Nb 0.36575 0.14299 0.75262 1.00000
  Nb5 Nb 0.74687 0.01145 0.48700 1.00000
  Nb6 Nb 0.98855 0.25313 0.01300 1.00000
  Nb7 Nb 0.25313 0.98855 0.51300 1.00000
  Nb8 Nb 0.01145 0.74687 0.98700 1.00000
  Nb9 Nb 0.48219 0.75750 0.00863 1.00000
  Nb10 Nb 0.24250 0.51781 0.49137 1.00000
  Nb11 Nb 0.51781 0.24250 0.99137 1.00000
  Nb12 Nb 0.75750 0.48219 0.50863 1.00000
  Te1 Te 0.23779 0.12078 0.14241 1.00000
  Te2 Te 0.87922 0.76221 0.35759 1.00000
  Te3 Te 0.76221 0.87922 0.85759 1.00000
  Te4 Te 0.12078 0.23779 0.64241 1.00000
  Te5 Te 0.39870 0.25809 0.37623 1.00000
  Te6 Te 0.74191 0.60130 0.12377 1.00000
  Te7 Te 0.60130 0.74191 0.62377 1.00000
  Te8 Te 0.25809 0.39870 0.87623 1.00000
  Te9 Te 0.13268 0.00412 0.36397 1.00000
  Te10 Te 0.99588 0.86732 0.13603 1.00000
  Te11 Te 0.86732 0.99588 0.63603 1.00000
  Te12 Te 0.00412 0.13268 0.86397 1.00000
  Te13 Te 0.51615 0.38831 0.12785 1.00000
  Te14 Te 0.61169 0.48385 0.37215 1.00000
  Te15 Te 0.48385 0.61169 0.87215 1.00000
  Te16 Te 0.38831 0.51615 0.62785 1.00000
  Cl1 Cl 0.51655 0.48345 0.25000 1.00000
  Cl2 Cl 0.48345 0.51655 0.75000 1.00000
  Cl3 Cl 0.02028 0.97972 0.25000 1.00000
  Cl4 Cl 0.97972 0.02028 0.75000 1.00000
  O1 O 0.36568 0.19122 0.06678 1.00000
  O2 O 0.80878 0.63432 0.43322 1.00000
  O3 O 0.63432 0.80878 0.93322 1.00000
  O4 O 0.19122 0.36568 0.56678 1.00000
  O5 O 0.08792 0.33468 0.18170 1.00000
  O6 O 0.66532 0.91208 0.31830 1.00000
  O7 O 0.91208 0.66532 0.81830 1.00000
  O8 O 0.33468 0.08792 0.68170 1.00000
  O9 O 0.05398 0.23588 0.09455 1.00000
  O10 O 0.76412 0.94602 0.40545 1.00000
  O11 O 0.94602 0.76412 0.90545 1.00000
  O12 O 0.23588 0.05398 0.59455 1.00000
  O13 O 0.23447 0.33617 0.32541 1.00000
  O14 O 0.66383 0.76553 0.17459 1.00000
  O15 O 0.76553 0.66383 0.67459 1.00000
  O16 O 0.33617 0.23447 0.82541 1.00000
  O17 O 0.36168 0.10053 0.45040 1.00000
  O18 O 0.89947 0.63832 0.04960 1.00000
  O19 O 0.63832 0.89947 0.54960 1.00000
  O20 O 0.10053 0.36168 0.95040 1.00000
  O21 O 0.20621 0.47034 0.41843 1.00000
  O22 O 0.52966 0.79379 0.08157 1.00000
  O23 O 0.79379 0.52966 0.58157 1.00000
  O24 O 0.47034 0.20621 0.91843 1.00000
  O25 O 0.02964 0.25550 0.32689 1.00000
  O26 O 0.74450 0.97036 0.17311 1.00000
  O27 O 0.97036 0.74450 0.67311 1.00000
  O28 O 0.25550 0.02964 0.82689 1.00000
  O29 O 0.23019 0.96386 0.43399 1.00000
  O30 O 0.03614 0.76981 0.06601 1.00000
  O31 O 0.76981 0.03614 0.56601 1.00000
  O32 O 0.96386 0.23019 0.93399 1.00000
  O33 O 0.90257 0.08291 0.41995 1.00000
  O34 O 0.91709 0.09743 0.08005 1.00000
  O35 O 0.09743 0.91709 0.58005 1.00000
  O36 O 0.08291 0.90257 0.91995 1.00000
  O37 O 0.29912 0.42110 0.18038 1.00000
  O38 O 0.57890 0.70088 0.31962 1.00000
  O39 O 0.70088 0.57890 0.81962 1.00000
  O40 O 0.42110 0.29912 0.68038 1.00000
  O41 O 0.52295 0.33493 0.05212 1.00000
  O42 O 0.66507 0.47705 0.44788 1.00000
  O43 O 0.47705 0.66507 0.94788 1.00000
  O44 O 0.33493 0.52295 0.55212 1.00000
  O45 O 0.37453 0.64606 0.09191 1.00000
  O46 O 0.35394 0.62547 0.40809 1.00000
  O47 O 0.62547 0.35394 0.90809 1.00000
  O48 O 0.64606 0.37453 0.59191 1.00000
  O49 O 0.01349 0.74190 0.49234 1.00000
  O50 O 0.25810 0.98651 0.00766 1.00000
  O51 O 0.98651 0.25810 0.50766 1.00000
  O52 O 0.74190 0.01349 0.99234 1.00000
  O53 O 0.93017 0.60845 0.25358 1.00000
  O54 O 0.39155 0.06983 0.24642 1.00000
  O55 O 0.06983 0.39155 0.74642 1.00000
  O56 O 0.60845 0.93017 0.75358 1.00000
  O57 O 0.53144 0.25441 0.46250 1.00000
  O58 O 0.74559 0.46856 0.03750 1.00000
  O59 O 0.46856 0.74559 0.53750 1.00000
  O60 O 0.25441 0.53144 0.96250 1.00000
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