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Nb6Tc5Os

Alexandria ALEX

Alex-ID: agm006113236 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Nb6Tc5Os
Alex-ID
agm006113236
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
195.12
ų
晶胞参数 a
4.5152
Å
晶胞参数 b
6.3866
Å
晶胞参数 c
7.8167
Å
α 角
114.11
°
β 角
106.83
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nb6Tc5Os
Nb
6.00 · 50.0%
Os
1.00 · 8.3%
Tc
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3264
eV/atom
校正后总能量
-127.3951
eV
原始总能量
-127.3951
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
4.9862
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

Nb6Tc5Os

计算时间

2023-09-02 02:34:06.931980

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: agm006113236).

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 agm006113236
data_agm006113236
_cell_length_a     4.51520
_cell_length_b     6.38664
_cell_length_c     7.81672
_cell_angle_alpha  114.11276
_cell_angle_beta   106.82991
_cell_angle_gamma  89.99977
_cell_volume       195.11644
_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
  Nb1 Nb 0.83254 0.58161 0.66506 1.00000
  Nb2 Nb 0.83251 0.08344 0.66506 1.00000
  Nb3 Nb 0.50002 0.74810 1.00000 1.00000
  Nb4 Nb 0.49998 0.25190 0.00000 1.00000
  Nb5 Nb 0.16749 0.91656 0.33494 1.00000
  Nb6 Nb 0.16746 0.41839 0.33494 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.66556 0.16558 0.33122 1.00000
  Tc2 Tc 0.33312 0.33313 0.66623 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.66688 0.66687 0.33377 1.00000
  Tc5 Tc 0.33444 0.83442 0.66878 1.00000
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