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SiNi3Mo2

Alexandria ALEX

Alex-ID: agm003211575 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
SiNi3Mo2
Alex-ID
agm003211575
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
147.81
ų
晶胞参数 a
4.7551
Å
晶胞参数 b
4.7551
Å
晶胞参数 c
7.5482
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
SiNi3Mo2
Si
2.00 · 16.7%
Ni
6.00 · 50.0%
Mo
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0141
eV/atom
形成能
-0.3358
eV/atom
校正后总能量
-92.9037
eV
原始总能量
-92.9037
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
14.9274
总磁矩
0.0087
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

SiNi3Mo2

计算时间

2021-12-04 14:14:51.816331

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: agm003211575).

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 agm003211575
data_agm003211575
_cell_length_a     4.75515
_cell_length_b     4.75515
_cell_length_c     7.54821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       147.80937
_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
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.83056 0.16944 0.25000 1.00000
  Ni2 Ni 0.83056 0.66111 0.25000 1.00000
  Ni3 Ni 0.33889 0.16944 0.25000 1.00000
  Ni4 Ni 0.16944 0.83056 0.75000 1.00000
  Ni5 Ni 0.16944 0.33889 0.75000 1.00000
  Ni6 Ni 0.66111 0.83056 0.75000 1.00000
  Mo1 Mo 0.33333 0.66667 0.43582 1.00000
  Mo2 Mo 0.66667 0.33333 0.56418 1.00000
  Mo3 Mo 0.66667 0.33333 0.93582 1.00000
  Mo4 Mo 0.33333 0.66667 0.06418 1.00000
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