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Nd2Ni2Os2C

Alexandria ALEX

Alex-ID: agm024405240 · 空间群: C2/m (#12)

基础信息

化学式
Nd2Ni2Os2C
Alex-ID
agm024405240
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
121.55
ų
晶胞参数 a
5.5664
Å
晶胞参数 b
5.5664
Å
晶胞参数 c
7.1708
Å
α 角
58.85
°
β 角
58.85
°
γ 角
41.01
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2Ni2Os2C
Nd
2.00 · 28.6%
Ni
2.00 · 28.6%
Os
2.00 · 28.6%
C
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0409
eV/atom
形成能
-0.1891
eV/atom
校正后总能量
-54.1196
eV
原始总能量
-54.1196
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0099
eV
费米能级态密度
4.9962
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_261_spg71

分解产物

Nd15Ni32 Nd3Ni4 Nd7Os4C9 Os

计算时间

2024-08-25 16:07:18.231522

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: agm024405240).

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 agm024405240
data_agm024405240
_cell_length_a     5.56641
_cell_length_b     5.56641
_cell_length_c     7.17079
_cell_angle_alpha  58.84792
_cell_angle_beta   58.84792
_cell_angle_gamma  41.01268
_cell_volume       121.54837
_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
  Nd1 Nd 0.57614 0.57614 0.19210 1.00000
  Nd2 Nd 0.42386 0.42386 0.80790 1.00000
  Ni1 Ni 0.12925 0.12925 0.83423 1.00000
  Ni2 Ni 0.87075 0.87075 0.16577 1.00000
  Os1 Os 0.20538 0.20538 0.43117 1.00000
  Os2 Os 0.79462 0.79462 0.56883 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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