导航

HEAS Data Platform · 材料科学计算数据库

Ca5Nd

Alexandria ALEX

Alex-ID: agm017757661 · 空间群: C2/c (#15)

基础信息

化学式
Ca5Nd
Alex-ID
agm017757661
元素数
2
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
485.16
ų
晶胞参数 a
10.2474
Å
晶胞参数 b
10.2474
Å
晶胞参数 c
6.5777
Å
α 角
89.28
°
β 角
90.72
°
γ 角
135.37
°

组成

元素组成(原子分数)
组成信息
化学式
Ca5Nd
Ca
10.00 · 83.3%
Nd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0548
eV/atom
形成能
0.0548
eV/atom
校正后总能量
-28.9072
eV
原始总能量
-28.9072
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
20.4693
总磁矩
0.2163
μB

其他信息

原型 ID

AB5_1792_spg15

分解产物

Nd Ca

计算时间

2025-04-13 13:27:45

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: agm017757661).

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 agm017757661
data_agm017757661
_cell_length_a     10.24744
_cell_length_b     10.24744
_cell_length_c     6.57769
_cell_angle_alpha  89.28242
_cell_angle_beta   90.71758
_cell_angle_gamma  135.37498
_cell_volume       485.16381
_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 0.79442 0.46310 0.91525 1.00000
  Ca2 Ca 0.53690 0.20558 0.41525 1.00000
  Ca3 Ca 0.46310 0.79442 0.58475 1.00000
  Ca4 Ca 0.20558 0.53690 0.08475 1.00000
  Ca5 Ca 0.62770 0.62770 0.25000 1.00000
  Ca6 Ca 0.37230 0.37230 0.75000 1.00000
  Ca7 Ca 0.03978 0.70966 0.41956 1.00000
  Ca8 Ca 0.70966 0.03978 0.08044 1.00000
  Ca9 Ca 0.29034 0.96022 0.91956 1.00000
  Ca10 Ca 0.96022 0.29034 0.58044 1.00000
  Nd1 Nd 0.89330 0.89330 0.75000 1.00000
  Nd2 Nd 0.10670 0.10670 0.25000 1.00000
获取直接链接