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Nd6Ni2SeI3

Alexandria ALEX

Alex-ID: agm004635999 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd6Ni2SeI3
Alex-ID
agm004635999
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
366.39
ų
晶胞参数 a
7.3515
Å
晶胞参数 b
7.3515
Å
晶胞参数 c
8.1911
Å
α 角
98.63
°
β 角
98.63
°
γ 角
119.84
°

组成

元素组成（原子分数）
组成信息
化学式
Nd6Ni2SeI3
Nd
6.00 · 50.0%
Ni
2.00 · 16.7%
Se
1.00 · 8.3%
I
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0317
eV/atom
形成能
-0.9124
eV/atom
校正后总能量
-59.2918
eV
原始总能量
-59.2918
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
10.1882
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Nd2Ni2I Nd2SeI2 Nd

计算时间

2022-06-28 05:25:58.222583

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: agm004635999).

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 agm004635999
data_agm004635999
_cell_length_a     7.35146
_cell_length_b     7.35146
_cell_length_c     8.19111
_cell_angle_alpha  98.62502
_cell_angle_beta   98.62502
_cell_angle_gamma  119.84162
_cell_volume       366.39031
_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 0.93672 0.57933 0.81234 1.00000
  Nd2 Nd 0.70464 0.70464 0.18656 1.00000
  Nd3 Nd 0.06328 0.42067 0.18766 1.00000
  Nd4 Nd 0.57933 0.93672 0.81234 1.00000
  Nd5 Nd 0.29536 0.29536 0.81344 1.00000
  Nd6 Nd 0.42067 0.06328 0.18766 1.00000
  Ni1 Ni 0.33289 0.66711 0.00000 1.00000
  Ni2 Ni 0.66711 0.33289 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  I1 I 0.16097 0.83903 0.50000 1.00000
  I2 I 0.83903 0.16097 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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