CaNd3(AlNi2)4

Alexandria ALEX

Alex-ID: agm048474083 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CaNd3(AlNi2)4

Alex-ID

agm048474083

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

287.97

Å³

晶胞参数 a

5.3668

晶胞参数 b

5.3668

晶胞参数 c

14.4122

α 角

77.13

β 角

102.87

γ 角

134.36

组成

元素组成（原子分数）

组成信息

化学式

CaNd3(AlNi2)4

1.00 · 6.3%

3.00 · 18.8%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0140

eV/atom

形成能

-0.4772

eV/atom

校正后总能量

-85.2081

原始总能量

-85.2081

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.7631

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D8_104_spg166

分解产物

NdAlNi4 NdAlNi2 Ca2Ni AlNi

计算时间

2025-02-04 07:10:09

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: agm048474083).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm048474083
data_agm048474083
_cell_length_a     5.36682
_cell_length_b     5.36682
_cell_length_c     14.41218
_cell_angle_alpha  77.12753
_cell_angle_beta   102.87247
_cell_angle_gamma  134.36327
_cell_volume       287.97215
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.50043 0.49957 0.24939 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.49957 0.50043 0.75061 1.00000
  Al1 Al 0.24996 0.75004 0.37487 1.00000
  Al2 Al 0.75004 0.24996 0.62513 1.00000
  Al3 Al 0.24977 0.75023 0.87559 1.00000
  Al4 Al 0.75023 0.24977 0.12441 1.00000
  Ni1 Ni 0.70102 0.29898 0.45002 1.00000
  Ni2 Ni 0.19976 0.80024 0.70019 1.00000
  Ni3 Ni 0.70882 0.29118 0.95098 1.00000
  Ni4 Ni 0.20357 0.79643 0.20127 1.00000
  Ni5 Ni 0.29898 0.70102 0.54998 1.00000
  Ni6 Ni 0.79643 0.20357 0.79873 1.00000
  Ni7 Ni 0.29118 0.70882 0.04902 1.00000
  Ni8 Ni 0.80024 0.19976 0.29981 1.00000

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