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NbSiPd

Alexandria ALEX

Alex-ID: agm005693282 · 空间群: P2_1/m (#11)

基础信息

化学式
NbSiPd
Alex-ID
agm005693282
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
277.26
ų
晶胞参数 a
3.7786
Å
晶胞参数 b
6.5447
Å
晶胞参数 c
11.2117
Å
α 角
89.99
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NbSiPd
Nb
6.00 · 33.3%
Si
6.00 · 33.3%
Pd
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0329
eV/atom
形成能
-0.6609
eV/atom
校正后总能量
-136.0103
eV
原始总能量
-136.0103
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0216
eV
费米能级态密度
10.2426
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_268_spg11

分解产物

NbSiPd

计算时间

2023-06-18 11:14:15.245034

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: agm005693282).

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 agm005693282
data_agm005693282
_cell_length_a     3.77861
_cell_length_b     6.54467
_cell_length_c     11.21171
_cell_angle_alpha  89.99119
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.26302
_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 0.75000 0.53048 0.39004 1.00000
  Nb2 Nb 0.25000 0.97478 0.70958 1.00000
  Nb3 Nb 0.75000 0.02522 0.29042 1.00000
  Nb4 Nb 0.75000 0.63694 0.07204 1.00000
  Nb5 Nb 0.25000 0.46952 0.60996 1.00000
  Nb6 Nb 0.25000 0.36306 0.92796 1.00000
  Si1 Si 0.25000 0.76628 0.91139 1.00000
  Si2 Si 0.75000 0.26887 0.75095 1.00000
  Si3 Si 0.75000 0.76424 0.59086 1.00000
  Si4 Si 0.75000 0.23372 0.08861 1.00000
  Si5 Si 0.25000 0.23576 0.40914 1.00000
  Si6 Si 0.25000 0.73113 0.24905 1.00000
  Pd1 Pd 0.25000 0.98495 0.09016 1.00000
  Pd2 Pd 0.25000 0.84818 0.45924 1.00000
  Pd3 Pd 0.75000 0.62756 0.79717 1.00000
  Pd4 Pd 0.75000 0.15182 0.54076 1.00000
  Pd5 Pd 0.25000 0.37244 0.20283 1.00000
  Pd6 Pd 0.75000 0.01505 0.90984 1.00000
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