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Nd8SiC3Br4

Alexandria ALEX

Alex-ID: agm004714432 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Nd8SiC3Br4
Alex-ID
agm004714432
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
401.04
ų
晶胞参数 a
7.8796
Å
晶胞参数 b
8.7362
Å
晶胞参数 c
7.8809
Å
α 角
116.82
°
β 角
119.99
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd8SiC3Br4
Nd
8.00 · 50.0%
Si
1.00 · 6.3%
C
3.00 · 18.8%
Br
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0423
eV/atom
形成能
-0.8971
eV/atom
校正后总能量
-92.3194
eV
原始总能量
-92.3194
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
6.7679
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

Nd3Si2 Nd2CBr Nd3SiBr3

计算时间

2023-02-03 06:22:24.523480

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: agm004714432).

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 agm004714432
data_agm004714432
_cell_length_a     7.87957
_cell_length_b     8.73625
_cell_length_c     7.88092
_cell_angle_alpha  116.82297
_cell_angle_beta   119.99436
_cell_angle_gamma  90.00000
_cell_volume       401.04072
_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 0.24165 0.68993 0.94840 1.00000
  Nd2 Nd 0.24160 0.68990 0.48321 1.00000
  Nd3 Nd 0.27294 0.31893 0.54588 1.00000
  Nd4 Nd 0.70675 0.68993 0.94840 1.00000
  Nd5 Nd 0.29325 0.31007 0.05160 1.00000
  Nd6 Nd 0.72706 0.68107 0.45412 1.00000
  Nd7 Nd 0.75840 0.31010 0.51679 1.00000
  Nd8 Nd 0.75835 0.31007 0.05160 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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