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Ta(NbMo4)2

Alexandria ALEX

Alex-ID: agm005901151 · 空间群: C2/m (#12)

基础信息

化学式
Ta(NbMo4)2
Alex-ID
agm005901151
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
191.97
ų
晶胞参数 a
4.5258
Å
晶胞参数 b
6.7126
Å
晶胞参数 c
6.7126
Å
α 角
108.47
°
β 角
94.11
°
γ 角
94.11
°

组成

元素组成(原子分数)
组成信息
化学式
Ta(NbMo4)2
Ta
1.00 · 9.1%
Nb
2.00 · 18.2%
Mo
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.6728
eV/atom
形成能
0.5384
eV/atom
校正后总能量
-112.7185
eV
原始总能量
-112.7185
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.2363
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_316_spg12

分解产物

NbMo2 NbMo3 TaMo3

计算时间

2023-09-27 13:02:41

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: agm005901151).

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 agm005901151
data_agm005901151
_cell_length_a     4.52580
_cell_length_b     6.71258
_cell_length_c     6.71256
_cell_angle_alpha  108.46704
_cell_angle_beta   94.10951
_cell_angle_gamma  94.10956
_cell_volume       191.96593
_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 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 1.00000 0.62608 0.37392 1.00000
  Nb2 Nb 0.00000 0.37392 0.62608 1.00000
  Mo1 Mo 0.96908 0.95803 0.69029 1.00000
  Mo2 Mo 0.96908 0.69029 0.95803 1.00000
  Mo3 Mo 0.49786 0.66832 0.66832 1.00000
  Mo4 Mo 0.50000 0.23758 0.76242 1.00000
  Mo5 Mo 0.50000 0.76242 0.23758 1.00000
  Mo6 Mo 0.50214 0.33168 0.33168 1.00000
  Mo7 Mo 0.03092 0.30971 0.04197 1.00000
  Mo8 Mo 0.03092 0.04197 0.30971 1.00000
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