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NaTaBO5

Alexandria ALEX

Alex-ID: agm005064409 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
NaTaBO5
Alex-ID
agm005064409
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
186.05
ų
晶胞参数 a
5.3714
Å
晶胞参数 b
5.3714
Å
晶胞参数 c
7.3972
Å
α 角
106.40
°
β 角
106.40
°
γ 角
102.44
°

组成

元素组成（原子分数）
组成信息
化学式
NaTaBO5
Na
2.00 · 12.5%
Ta
2.00 · 12.5%
B
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1627
eV/atom
形成能
-2.6840
eV/atom
校正后总能量
-132.2249
eV
原始总能量
-125.2020
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0261
eV
费米能级态密度
6.9995
总磁矩
2.0813
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

Na2Ta4O11 Na2B8O13 NaTaO3 NaO4

计算时间

2022-07-12 12:04:46.746655

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: agm005064409).

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 agm005064409
data_agm005064409
_cell_length_a     5.37135
_cell_length_b     5.37135
_cell_length_c     7.39716
_cell_angle_alpha  106.39708
_cell_angle_beta   106.39708
_cell_angle_gamma  102.43587
_cell_volume       186.04512
_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 0.33527 0.66473 0.25000 1.00000
  Na2 Na 0.66473 0.33527 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  B1 B 0.68015 0.31985 0.25000 1.00000
  B2 B 0.31985 0.68015 0.75000 1.00000
  O1 O 0.07482 0.92518 0.25000 1.00000
  O2 O 0.92518 0.07482 0.75000 1.00000
  O3 O 0.84936 0.28952 0.12229 1.00000
  O4 O 0.15064 0.71048 0.87771 1.00000
  O5 O 0.71048 0.15064 0.37771 1.00000
  O6 O 0.28952 0.84936 0.62229 1.00000
  O7 O 0.75523 0.61001 0.38239 1.00000
  O8 O 0.24477 0.38999 0.61761 1.00000
  O9 O 0.38999 0.24477 0.11761 1.00000
  O10 O 0.61001 0.75523 0.88239 1.00000
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