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TaTcMo

Alexandria ALEX

Alex-ID: agm005678629 · 空间群: P3m1 (#156)

基础信息

化学式
TaTcMo
Alex-ID
agm005678629
元素数
3
位点数
6
空间群
P3m1 (#156)
晶系
trigonal
体积
96.45
ų
晶胞参数 a
4.4825
Å
晶胞参数 b
4.4824
Å
晶胞参数 c
5.5428
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
TaTcMo
Ta
2.00 · 33.3%
Tc
2.00 · 33.3%
Mo
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0647
eV/atom
形成能
-0.2664
eV/atom
校正后总能量
-67.6979
eV
原始总能量
-67.6979
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0987
eV
费米能级态密度
1.2063
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_3_spg194

分解产物

TaTc Mo

计算时间

2023-06-17 20:44:32.996439

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: agm005678629).

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 agm005678629
data_agm005678629
_cell_length_a     4.48248
_cell_length_b     4.48236
_cell_length_c     5.54280
_cell_angle_alpha  90.00048
_cell_angle_beta   89.99890
_cell_angle_gamma  59.99946
_cell_volume       96.44566
_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 0.61583 0.42997 0.97707 1.00000
  Ta2 Ta 0.28248 0.09666 0.30816 1.00000
  Tc1 Tc 0.94916 0.76331 0.14234 1.00000
  Tc2 Tc 0.61581 0.42998 0.47559 1.00000
  Mo1 Mo 0.28251 0.09663 0.80453 1.00000
  Mo2 Mo 0.94917 0.76331 0.64293 1.00000
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