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Nd8CuOs3Br4

Alexandria ALEX

Alex-ID: agm004714865 · 空间群: R-3m (#166)

基础信息

化学式
Nd8CuOs3Br4
Alex-ID
agm004714865
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
465.74
ų
晶胞参数 a
8.2715
Å
晶胞参数 b
9.2000
Å
晶胞参数 c
8.2717
Å
α 角
116.75
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd8CuOs3Br4
Nd
8.00 · 50.0%
Cu
1.00 · 6.3%
Os
3.00 · 18.8%
Br
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0615
eV/atom
形成能
-0.6890
eV/atom
校正后总能量
-93.7438
eV
原始总能量
-93.7438
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
6.2844
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_64_spg12

分解产物

Nd3OsBr3 NdCu Nd5Os2 Nd2Os2Br

计算时间

2023-02-03 13:22:49.526292

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: agm004714865).

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 agm004714865
data_agm004714865
_cell_length_a     8.27147
_cell_length_b     9.20005
_cell_length_c     8.27170
_cell_angle_alpha  116.74752
_cell_angle_beta   119.99910
_cell_angle_gamma  90.00000
_cell_volume       465.73997
_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 0.23863 0.69661 0.95830 1.00000
  Nd2 Nd 0.23866 0.69683 0.47733 1.00000
  Nd3 Nd 0.26642 0.29960 0.53283 1.00000
  Nd4 Nd 0.71966 0.69661 0.95830 1.00000
  Nd5 Nd 0.28034 0.30339 0.04170 1.00000
  Nd6 Nd 0.73358 0.70040 0.46717 1.00000
  Nd7 Nd 0.76134 0.30317 0.52267 1.00000
  Nd8 Nd 0.76137 0.30339 0.04170 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 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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