Ta(NbI3)3

Alexandria ALEX

Alex-ID: agm006010236 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Ta(NbI3)3

Alex-ID

agm006010236

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

950.46

Å³

晶胞参数 a

10.2784

晶胞参数 b

10.5041

晶胞参数 c

11.3670

α 角

72.88

β 角

63.12

γ 角

60.71

组成

元素组成（原子分数）

组成信息

化学式

Ta(NbI3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.4139

eV/atom

形成能

-0.0794

eV/atom

校正后总能量

-114.0893

原始总能量

-114.0893

电子结构

间接带隙

0.0171

直接带隙

0.0397

费米能级态密度

11.8482

总磁矩

6.0071

μB

其他信息

原型 ID

AB3C9_448_spg9

分解产物

Ta3I7 Nb3I7 Ta

计算时间

2023-08-10 18:13:03.798622

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: agm006010236).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006010236
data_agm006010236
_cell_length_a     10.27837
_cell_length_b     10.50410
_cell_length_c     11.36702
_cell_angle_alpha  72.88311
_cell_angle_beta   63.12062
_cell_angle_gamma  60.70836
_cell_volume       950.46164
_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
  Ta1 Ta 0.04201 0.51408 0.01505 1.00000
  Ta2 Ta 0.42886 0.01408 0.51505 1.00000
  Nb1 Nb 0.02309 0.50514 0.52807 1.00000
  Nb2 Nb 0.94369 0.00514 0.02807 1.00000
  Nb3 Nb 0.97623 0.84112 0.90670 1.00000
  Nb4 Nb 0.27595 0.34112 0.40670 1.00000
  Nb5 Nb 0.57893 0.30243 0.79143 1.00000
  Nb6 Nb 0.32721 0.80243 0.29143 1.00000
  I1 I 0.25633 0.10547 0.34855 1.00000
  I2 I 0.28965 0.60547 0.84855 1.00000
  I3 I 0.31723 0.23945 0.97293 1.00000
  I4 I 0.47040 0.73945 0.47293 1.00000
  I5 I 0.12508 0.04854 0.73421 1.00000
  I6 I 0.09218 0.54854 0.23421 1.00000
  I7 I 0.73540 0.74257 0.08629 1.00000
  I8 I 0.43574 0.24257 0.58629 1.00000
  I9 I 0.73262 0.98282 0.29938 1.00000
  I10 I 0.98518 0.48282 0.79938 1.00000
  I11 I 0.58659 0.82209 0.68237 1.00000
  I12 I 0.90895 0.32209 0.18237 1.00000
  I13 I 0.46521 0.50507 0.26992 1.00000
  I14 I 0.75980 0.00507 0.76992 1.00000
  I15 I 0.81966 0.37335 0.56504 1.00000
  I16 I 0.24194 0.87335 0.06504 1.00000
  I17 I 0.69674 0.27538 0.97791 1.00000
  I18 I 0.04998 0.77538 0.47791 1.00000

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