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Ta3NbTc3

Alexandria ALEX

Alex-ID: agm005992829 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ta3NbTc3
Alex-ID
agm005992829
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
246.77
ų
晶胞参数 a
6.2845
Å
晶胞参数 b
6.2845
Å
晶胞参数 c
6.2482
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.15
°

组成

元素组成（原子分数）
组成信息
化学式
Ta3NbTc3
Ta
6.00 · 42.9%
Nb
2.00 · 14.3%
Tc
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.3494
eV/atom
形成能
-0.0836
eV/atom
校正后总能量
-154.6222
eV
原始总能量
-154.6222
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
8.4854
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

TaNbTc TaTc

计算时间

2023-08-06 09:12:48.080595

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: agm005992829).

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 agm005992829
data_agm005992829
_cell_length_a     6.28449
_cell_length_b     6.28449
_cell_length_c     6.24815
_cell_angle_alpha  90.00006
_cell_angle_beta   90.00006
_cell_angle_gamma  90.15275
_cell_volume       246.76880
_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 0.24804 0.24804 0.49999 1.00000
  Ta2 Ta 0.26687 0.73313 0.50000 1.00000
  Ta3 Ta 0.73313 0.26687 0.50000 1.00000
  Ta4 Ta 0.24567 0.75433 0.00000 1.00000
  Ta5 Ta 0.75433 0.24567 1.00000 1.00000
  Ta6 Ta 0.75196 0.75196 0.50001 1.00000
  Nb1 Nb 0.27133 0.27133 1.00000 1.00000
  Nb2 Nb 0.72867 0.72867 0.00000 1.00000
  Tc1 Tc 1.00000 1.00000 0.74951 1.00000
  Tc2 Tc 0.50000 1.00000 0.25048 1.00000
  Tc3 Tc 1.00000 0.50000 0.25048 1.00000
  Tc4 Tc 0.50000 0.00000 0.74952 1.00000
  Tc5 Tc 0.00000 0.50000 0.74952 1.00000
  Tc6 Tc 0.00000 0.00000 0.25049 1.00000
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