Ta13Nb2

Alexandria ALEX

Alex-ID: agm007802411 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ta13Nb2

Alex-ID

agm007802411

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

274.15

Å³

晶胞参数 a

5.5135

晶胞参数 b

7.2326

晶胞参数 c

7.4288

α 角

71.53

β 角

82.03

γ 角

78.17

组成

元素组成（原子分数）

组成信息

化学式

Ta13Nb2

13.00 · 86.7%

2.00 · 13.3%

能量与稳定性

凸包上方能量

0.0042

eV/atom

形成能

-0.0028

eV/atom

校正后总能量

-174.2658

原始总能量

-174.2657

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

24.5946

总磁矩

0.0000

μB

其他信息

原型 ID

A2B13_115_spg2

分解产物

Ta2Nb Ta

计算时间

2025-01-18 13:40:13

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: agm007802411).

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 agm007802411
data_agm007802411
_cell_length_a     5.51352
_cell_length_b     7.23261
_cell_length_c     7.42875
_cell_angle_alpha  71.53329
_cell_angle_beta   82.03412
_cell_angle_gamma  78.16586
_cell_volume       274.14508
_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 0.20040 0.59949 0.99696 1.00000
  Ta2 Ta 0.79960 0.40051 0.00304 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ta4 Ta 0.66192 0.00018 0.33109 1.00000
  Ta5 Ta 0.33808 0.99982 0.66891 1.00000
  Ta6 Ta 0.87221 0.60100 0.33136 1.00000
  Ta7 Ta 0.12779 0.39900 0.66864 1.00000
  Ta8 Ta 0.53382 0.59957 0.66552 1.00000
  Ta9 Ta 0.46618 0.40043 0.33448 1.00000
  Ta10 Ta 0.59872 0.79822 0.00325 1.00000
  Ta11 Ta 0.40128 0.20178 0.99675 1.00000
  Ta12 Ta 0.06663 0.19872 0.33498 1.00000
  Ta13 Ta 0.93337 0.80128 0.66502 1.00000
  Nb1 Nb 0.26641 0.80008 0.33393 1.00000
  Nb2 Nb 0.73359 0.19992 0.66607 1.00000

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