Nd5(C2Br)3

Alexandria ALEX

Alex-ID: agm017672560 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd5(C2Br)3

Alex-ID

agm017672560

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

611.86

Å³

晶胞参数 a

11.6627

晶胞参数 b

11.6627

晶胞参数 c

16.5433

α 角

55.92

β 角

55.92

γ 角

19.30

组成

元素组成（原子分数）

组成信息

化学式

Nd5(C2Br)3

10.00 · 35.7%

12.00 · 42.9%

6.00 · 21.4%

能量与稳定性

凸包上方能量

0.0135

eV/atom

形成能

-0.7552

eV/atom

校正后总能量

-189.5918

原始总能量

-189.5918

电子结构

间接带隙

0.0000

直接带隙

0.1030

费米能级态密度

7.6907

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C6_7_spg12

分解产物

NdCBr Nd2C2Br C

计算时间

2024-09-26 21:11:17.460684

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: agm017672560).

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 agm017672560
data_agm017672560
_cell_length_a     11.66265
_cell_length_b     11.66265
_cell_length_c     16.54328
_cell_angle_alpha  55.91792
_cell_angle_beta   55.91792
_cell_angle_gamma  19.29922
_cell_volume       611.85843
_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 0.17464 0.17464 0.11365 1.00000
  Nd2 Nd 0.82536 0.82536 0.88635 1.00000
  Nd3 Nd 0.83578 0.83578 0.09900 1.00000
  Nd4 Nd 0.16422 0.16422 0.90100 1.00000
  Nd5 Nd 0.49884 0.49884 0.39734 1.00000
  Nd6 Nd 0.50116 0.50116 0.60266 1.00000
  Nd7 Nd 0.16037 0.16037 0.34943 1.00000
  Nd8 Nd 0.83963 0.83963 0.65057 1.00000
  Nd9 Nd 0.49948 0.49948 0.10448 1.00000
  Nd10 Nd 0.50052 0.50052 0.89552 1.00000
  C1 C 0.03497 0.03497 0.97897 1.00000
  C2 C 0.96503 0.96503 0.02103 1.00000
  C3 C 0.69831 0.69831 0.21342 1.00000
  C4 C 0.30169 0.30169 0.78658 1.00000
  C5 C 0.03513 0.03513 0.46396 1.00000
  C6 C 0.96487 0.96487 0.53604 1.00000
  C7 C 0.62893 0.62893 0.26562 1.00000
  C8 C 0.37107 0.37107 0.73438 1.00000
  C9 C 0.62714 0.62714 0.03336 1.00000
  C10 C 0.37286 0.37286 0.96664 1.00000
  C11 C 0.30324 0.30324 0.01396 1.00000
  C12 C 0.69676 0.69676 0.98604 1.00000
  Br1 Br 0.32897 0.32897 0.24859 1.00000
  Br2 Br 0.67103 0.67103 0.75141 1.00000
  Br3 Br 0.66704 0.66704 0.48256 1.00000
  Br4 Br 0.33296 0.33296 0.51744 1.00000
  Br5 Br 0.98053 0.98053 0.26550 1.00000
  Br6 Br 0.01947 0.01947 0.73450 1.00000

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