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Ca(NdAg)3

Alexandria ALEX

Alex-ID: agm003545000 · 空间群: C2/m (#12)

基础信息

化学式
Ca(NdAg)3
Alex-ID
agm003545000
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
405.17
ų
晶胞参数 a
7.5002
Å
晶胞参数 b
7.5002
Å
晶胞参数 c
7.2263
Å
α 角
90.91
°
β 角
90.91
°
γ 角
94.45
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(NdAg)3
Ca
2.00 · 14.3%
Nd
6.00 · 42.9%
Ag
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1192
eV/atom
形成能
-0.1279
eV/atom
校正后总能量
-51.5364
eV
原始总能量
-51.5364
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0215
eV
费米能级态密度
14.2668
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_288_spg12

分解产物

CaNdAg2 NdAg Nd

计算时间

2022-03-23 08:38:45.222534

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: agm003545000).

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 agm003545000
data_agm003545000
_cell_length_a     7.50023
_cell_length_b     7.50023
_cell_length_c     7.22632
_cell_angle_alpha  90.90900
_cell_angle_beta   90.90900
_cell_angle_gamma  94.44864
_cell_volume       405.17006
_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 0.73922 0.73922 0.86872 1.00000
  Ca2 Ca 0.26078 0.26078 0.13128 1.00000
  Nd1 Nd 0.63964 0.63964 0.37232 1.00000
  Nd2 Nd 0.18128 0.81872 0.50000 1.00000
  Nd3 Nd 0.81872 0.18128 0.50000 1.00000
  Nd4 Nd 0.26126 0.73874 0.00000 1.00000
  Nd5 Nd 0.73874 0.26126 0.00000 1.00000
  Nd6 Nd 0.36036 0.36036 0.62768 1.00000
  Ag1 Ag 0.93189 0.93189 0.18331 1.00000
  Ag2 Ag 0.99741 0.48655 0.72989 1.00000
  Ag3 Ag 0.48655 0.99741 0.72989 1.00000
  Ag4 Ag 0.00259 0.51345 0.27011 1.00000
  Ag5 Ag 0.51345 0.00259 0.27011 1.00000
  Ag6 Ag 0.06811 0.06811 0.81669 1.00000
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