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Ca2NdCu6

Alexandria ALEX

Alex-ID: agm005609665 · 空间群: P6/mmm (#191)

基础信息

化学式
Ca2NdCu6
Alex-ID
agm005609665
元素数
3
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
179.17
ų
晶胞参数 a
3.8044
Å
晶胞参数 b
7.3743
Å
晶胞参数 c
7.3743
Å
α 角
120.00
°
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
Ca2NdCu6
Ca
2.00 · 22.2%
Nd
1.00 · 11.1%
Cu
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0261
eV/atom
形成能
-0.0950
eV/atom
校正后总能量
-34.5908
eV
原始总能量
-34.5908
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
6.3789
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_302_spg191

分解产物

CaNdCu10 NdCu2 CaCu

计算时间

2023-07-06 12:39:47.993126

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: agm005609665).

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 agm005609665
data_agm005609665
_cell_length_a     3.80437
_cell_length_b     7.37430
_cell_length_c     7.37430
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.16550
_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
  Ca1 Ca 0.00000 0.33333 0.66667 1.00000
  Ca2 Ca 1.00000 0.66667 0.33333 1.00000
  Nd1 Nd 0.00000 0.00000 1.00000 1.00000
  Cu1 Cu 0.50000 0.33290 0.33290 1.00000
  Cu2 Cu 0.50000 0.66710 0.66710 1.00000
  Cu3 Cu 0.50000 1.00000 0.66710 1.00000
  Cu4 Cu 0.50000 0.66710 1.00000 1.00000
  Cu5 Cu 0.50000 0.33290 0.00000 1.00000
  Cu6 Cu 0.50000 0.00000 0.33290 1.00000
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