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Ta14TiW

Alexandria ALEX

Alex-ID: agm005759782 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ta14TiW
Alex-ID
agm005759782
元素数
3
位点数
16
空间群
Cmmm (#65)
晶系
orthorhombic
体积
289.15
ų
晶胞参数 a
5.7238
Å
晶胞参数 b
5.7238
Å
晶胞参数 c
9.3410
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.12
°

组成

元素组成（原子分数）
组成信息
化学式
Ta14TiW
Ta
14.00 · 87.5%
Ti
1.00 · 6.3%
W
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0138
eV/atom
形成能
-0.0030
eV/atom
校正后总能量
-186.8324
eV
原始总能量
-186.8324
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
21.5669
总磁矩
0.0006
μB

其他信息

原型 ID

ABC14_15_spg38

分解产物

Ta5W2 Ta Ti

计算时间

2023-07-19 04:57:44.465163

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: agm005759782).

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 agm005759782
data_agm005759782
_cell_length_a     5.72382
_cell_length_b     5.72382
_cell_length_c     9.34100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.11675
_cell_volume       289.15420
_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 0.12494 0.87506 0.00000 1.00000
  Ta2 Ta 0.62491 0.37509 0.00000 1.00000
  Ta3 Ta 0.12510 0.37497 0.50000 1.00000
  Ta4 Ta 0.12491 0.37506 0.00000 1.00000
  Ta5 Ta 0.62503 0.87490 0.50000 1.00000
  Ta6 Ta 0.62494 0.87509 0.00000 1.00000
  Ta7 Ta 0.38067 0.13065 0.74474 1.00000
  Ta8 Ta 0.38067 0.13065 0.25526 1.00000
  Ta9 Ta 0.86935 0.61933 0.74474 1.00000
  Ta10 Ta 0.86935 0.61933 0.25526 1.00000
  Ta11 Ta 0.37105 0.62895 0.74963 1.00000
  Ta12 Ta 0.37105 0.62895 0.25037 1.00000
  Ta13 Ta 0.87900 0.12100 0.74960 1.00000
  Ta14 Ta 0.87900 0.12100 0.25040 1.00000
  Ti1 Ti 0.12499 0.87501 0.50000 1.00000
  W1 W 0.62505 0.37495 0.50000 1.00000
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