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NaNb6BCl14

Alexandria ALEX

Alex-ID: agm010144909 · 空间群: Pca2_1 (#29)

Alexandria Database API

基础信息

化学式
NaNb6BCl14
Alex-ID
agm010144909
元素数
4
位点数
88
空间群
Pca2_1 (#29)
晶系
orthorhombic
体积
2,336.86
ų
晶胞参数 a
12.2266
Å
晶胞参数 b
13.3907
Å
晶胞参数 c
14.2732
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
NaNb6BCl14
Na
4.00 · 4.5%
Nb
24.00 · 27.3%
B
4.00 · 4.5%
Cl
56.00 · 63.6%

能量与稳定性

凸包上方能量
0.0908
eV/atom
形成能
-1.5676
eV/atom
校正后总能量
-481.8277
eV
原始总能量
-481.8277
eV

电子结构

间接带隙
0.1340
eV
直接带隙
0.1344
eV
费米能级态密度
31.5127
总磁矩
8.2584
μB

其他信息

原型 ID

ABC6D14_4_spg29

分解产物

Nb3Cl7 NaNb6Cl19 NbB NaCl

计算时间

2024-11-24 22:09:51.778506

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: agm010144909).

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 agm010144909
data_agm010144909
_cell_length_a     12.22661
_cell_length_b     13.39073
_cell_length_c     14.27323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2336.85889
_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 0.45415 0.21851 0.73875 1.00000
  Na2 Na 0.45415 0.28149 0.23875 1.00000
  Na3 Na 0.54585 0.71851 0.73875 1.00000
  Na4 Na 0.54585 0.78149 0.23875 1.00000
  Nb1 Nb 0.85514 0.62301 0.55711 1.00000
  Nb2 Nb 0.85514 0.87699 0.05711 1.00000
  Nb3 Nb 0.80767 0.98987 0.86333 1.00000
  Nb4 Nb 0.80767 0.51013 0.36333 1.00000
  Nb5 Nb 0.90564 0.41748 0.55883 1.00000
  Nb6 Nb 0.90564 0.08252 0.05883 1.00000
  Nb7 Nb 0.09436 0.91748 0.55883 1.00000
  Nb8 Nb 0.09436 0.58252 0.05883 1.00000
  Nb9 Nb 0.19233 0.48987 0.86333 1.00000
  Nb10 Nb 0.19233 0.01013 0.36333 1.00000
  Nb11 Nb 0.14486 0.12301 0.55711 1.00000
  Nb12 Nb 0.14486 0.37699 0.05711 1.00000
  Nb13 Nb 0.34909 0.63239 0.94222 1.00000
  Nb14 Nb 0.34909 0.86761 0.44222 1.00000
  Nb15 Nb 0.29772 0.97671 0.63922 1.00000
  Nb16 Nb 0.29772 0.52329 0.13922 1.00000
  Nb17 Nb 0.39856 0.42952 0.94007 1.00000
  Nb18 Nb 0.39856 0.07048 0.44007 1.00000
  Nb19 Nb 0.60144 0.57048 0.44007 1.00000
  Nb20 Nb 0.60144 0.92952 0.94007 1.00000
  Nb21 Nb 0.70228 0.02329 0.13922 1.00000
  Nb22 Nb 0.70228 0.47671 0.63922 1.00000
  Nb23 Nb 0.65091 0.13239 0.94222 1.00000
  Nb24 Nb 0.65091 0.36761 0.44222 1.00000
  B1 B 0.75289 0.00533 0.00107 1.00000
  B2 B 0.75289 0.49467 0.50107 1.00000
  B3 B 0.24711 0.99467 0.50107 1.00000
  B4 B 0.24711 0.50533 0.00107 1.00000
  Cl1 Cl 0.92896 0.80008 0.60311 1.00000
  Cl2 Cl 0.92896 0.69992 0.10311 1.00000
  Cl3 Cl 0.07104 0.30008 0.60311 1.00000
  Cl4 Cl 0.07104 0.19992 0.10311 1.00000
  Cl5 Cl 0.43517 0.69162 0.38955 1.00000
  Cl6 Cl 0.43517 0.80838 0.88955 1.00000
  Cl7 Cl 0.56483 0.19162 0.38955 1.00000
  Cl8 Cl 0.56483 0.30838 0.88955 1.00000
  Cl9 Cl 0.76603 0.63075 0.71691 1.00000
  Cl10 Cl 0.76603 0.86925 0.21691 1.00000
  Cl11 Cl 0.73641 0.14092 0.78398 1.00000
  Cl12 Cl 0.73641 0.35908 0.28398 1.00000
  Cl13 Cl 0.84082 0.37780 0.72109 1.00000
  Cl14 Cl 0.84082 0.12220 0.22109 1.00000
  Cl15 Cl 0.81182 0.24050 0.99863 1.00000
  Cl16 Cl 0.81182 0.25950 0.49863 1.00000
  Cl17 Cl 0.91637 0.83834 0.89381 1.00000
  Cl18 Cl 0.91637 0.66166 0.39381 1.00000
  Cl19 Cl 0.02725 0.55220 0.61473 1.00000
  Cl20 Cl 0.02725 0.94780 0.11473 1.00000
  Cl21 Cl 0.98256 0.08061 0.89354 1.00000
  Cl22 Cl 0.98256 0.41939 0.39354 1.00000
  Cl23 Cl 0.01744 0.58061 0.89354 1.00000
  Cl24 Cl 0.01744 0.91939 0.39354 1.00000
  Cl25 Cl 0.97275 0.05220 0.61473 1.00000
  Cl26 Cl 0.97275 0.44780 0.11473 1.00000
  Cl27 Cl 0.08363 0.33834 0.89381 1.00000
  Cl28 Cl 0.08363 0.16166 0.39381 1.00000
  Cl29 Cl 0.18818 0.74050 0.99863 1.00000
  Cl30 Cl 0.18818 0.75950 0.49863 1.00000
  Cl31 Cl 0.15918 0.87780 0.72109 1.00000
  Cl32 Cl 0.15918 0.62220 0.22109 1.00000
  Cl33 Cl 0.26359 0.64092 0.78398 1.00000
  Cl34 Cl 0.26359 0.85908 0.28398 1.00000
  Cl35 Cl 0.23397 0.13075 0.71691 1.00000
  Cl36 Cl 0.23397 0.36925 0.21691 1.00000
  Cl37 Cl 0.33274 0.39240 0.77524 1.00000
  Cl38 Cl 0.33274 0.10760 0.27524 1.00000
  Cl39 Cl 0.31121 0.27018 0.00313 1.00000
  Cl40 Cl 0.31121 0.22982 0.50313 1.00000
  Cl41 Cl 0.41282 0.82610 0.60756 1.00000
  Cl42 Cl 0.41282 0.67390 0.10756 1.00000
  Cl43 Cl 0.52442 0.56254 0.88244 1.00000
  Cl44 Cl 0.52442 0.93746 0.38244 1.00000
  Cl45 Cl 0.48073 0.06459 0.60731 1.00000
  Cl46 Cl 0.48073 0.43541 0.10731 1.00000
  Cl47 Cl 0.51927 0.56459 0.60731 1.00000
  Cl48 Cl 0.51927 0.93541 0.10731 1.00000
  Cl49 Cl 0.47558 0.06254 0.88244 1.00000
  Cl50 Cl 0.47558 0.43746 0.38244 1.00000
  Cl51 Cl 0.58718 0.17390 0.10756 1.00000
  Cl52 Cl 0.58718 0.32610 0.60756 1.00000
  Cl53 Cl 0.68879 0.77018 0.00313 1.00000
  Cl54 Cl 0.68879 0.72982 0.50313 1.00000
  Cl55 Cl 0.66726 0.89240 0.77524 1.00000
  Cl56 Cl 0.66726 0.60760 0.27524 1.00000
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