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NdCN2

Alexandria ALEX

Alex-ID: agm005594908 · 空间群: Pnma (#62)

基础信息

化学式
NdCN2
Alex-ID
agm005594908
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
237.14
ų
晶胞参数 a
3.7572
Å
晶胞参数 b
5.1841
Å
晶胞参数 c
12.1747
Å
α 角
90.00
°
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
NdCN2
Nd
4.00 · 25.0%
C
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2437
eV/atom
形成能
-0.7965
eV/atom
校正后总能量
-132.3486
eV
原始总能量
-132.3486
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
5.0627
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_70_spg62

分解产物

Nd2(CN2)3 C NdN

计算时间

2023-07-11 21:21:14.934108

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: agm005594908).

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 agm005594908
data_agm005594908
_cell_length_a     3.75723
_cell_length_b     5.18408
_cell_length_c     12.17465
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.13508
_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 0.25000 0.56258 0.63976 1.00000
  Nd2 Nd 0.25000 0.93742 0.13976 1.00000
  Nd3 Nd 0.75000 0.43742 0.36024 1.00000
  Nd4 Nd 0.75000 0.06258 0.86024 1.00000
  C1 C 0.25000 0.88947 0.37364 1.00000
  C2 C 0.25000 0.61053 0.87364 1.00000
  C3 C 0.75000 0.11053 0.62636 1.00000
  C4 C 0.75000 0.38947 0.12636 1.00000
  N1 N 0.25000 0.12261 0.34067 1.00000
  N2 N 0.25000 0.37739 0.84067 1.00000
  N3 N 0.75000 0.87739 0.65933 1.00000
  N4 N 0.75000 0.62261 0.15933 1.00000
  N5 N 0.25000 0.71355 0.44588 1.00000
  N6 N 0.25000 0.78645 0.94588 1.00000
  N7 N 0.75000 0.28645 0.55412 1.00000
  N8 N 0.75000 0.21355 0.05412 1.00000
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