Nd6CN2O3

Alexandria ALEX

Alex-ID: agm044695650 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd6CN2O3

Alex-ID

agm044695650

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

204.08

Å³

晶胞参数 a

6.3020

晶胞参数 b

6.3020

晶胞参数 c

6.2948

α 角

80.39

β 角

99.61

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Nd6CN2O3

6.00 · 50.0%

1.00 · 8.3%

2.00 · 16.7%

3.00 · 25.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1813

eV/atom

校正后总能量

-94.8130

原始总能量

-92.7062

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

1.9231

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_242_spg12

分解产物

Nd6CN2O3

计算时间

2024-12-10 14:49:17

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: agm044695650).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm044695650
data_agm044695650
_cell_length_a     6.30199
_cell_length_b     6.30199
_cell_length_c     6.29475
_cell_angle_alpha  80.38993
_cell_angle_beta   99.61007
_cell_angle_gamma  59.99968
_cell_volume       204.07824
_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 0.41551 0.91865 0.24339 1.00000
  Nd2 Nd 0.25272 0.74728 0.75562 1.00000
  Nd3 Nd 0.58449 0.08135 0.75661 1.00000
  Nd4 Nd 0.08135 0.58449 0.24339 1.00000
  Nd5 Nd 0.74728 0.25272 0.24438 1.00000
  Nd6 Nd 0.91865 0.41551 0.75661 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  N1 N 0.33308 0.33308 0.00000 1.00000
  N2 N 0.66692 0.66692 0.00000 1.00000
  O1 O 0.16407 0.16407 0.50000 1.00000
  O2 O 0.83593 0.83593 0.50000 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000

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