Nd3(SmHo4)2

Alexandria ALEX

Alex-ID: agm005608933 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd3(SmHo4)2

Alex-ID

agm005608933

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

443.57

Å³

晶胞参数 a

6.9672

晶胞参数 b

9.5037

晶胞参数 c

9.5037

α 角

57.78

β 角

61.04

γ 角

61.04

组成

元素组成（原子分数）

组成信息

化学式

Nd3(SmHo4)2

3.00 · 23.1%

2.00 · 15.4%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.2420

eV/atom

形成能

0.2374

eV/atom

校正后总能量

-57.3062

原始总能量

-57.3062

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.2728

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_195_spg12

分解产物

Nd2SmHo6 Nd(SmHo3)2 Nd3SmHo4

计算时间

2023-06-16 02:18:48.138166

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: agm005608933).

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 agm005608933
data_agm005608933
_cell_length_a     6.96716
_cell_length_b     9.50374
_cell_length_c     9.50374
_cell_angle_alpha  57.78019
_cell_angle_beta   61.04164
_cell_angle_gamma  61.04165
_cell_volume       443.56902
_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 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 1.00000 0.17717 0.82283 1.00000
  Nd3 Nd 0.00000 0.82283 0.17717 1.00000
  Sm1 Sm 0.48340 0.21921 0.21921 1.00000
  Sm2 Sm 0.51660 0.78079 0.78079 1.00000
  Ho1 Ho 0.07141 0.58126 0.58126 1.00000
  Ho2 Ho 0.92859 0.41874 0.41874 1.00000
  Ho3 Ho 0.01120 0.19245 0.19245 1.00000
  Ho4 Ho 0.98880 0.80755 0.80755 1.00000
  Ho5 Ho 0.56484 0.56148 0.19951 1.00000
  Ho6 Ho 0.56484 0.19951 0.56148 1.00000
  Ho7 Ho 0.43516 0.80049 0.43852 1.00000
  Ho8 Ho 0.43516 0.43852 0.80048 1.00000

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