NdSm3(YBi3)2

Alexandria ALEX

Alex-ID: agm034002184 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

NdSm3(YBi3)2

Alex-ID

agm034002184

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

397.72

Å³

晶胞参数 a

10.1518

晶胞参数 b

10.1518

晶胞参数 c

9.0874

α 角

77.06

β 角

102.94

γ 角

154.13

组成

元素组成（原子分数）

组成信息

化学式

NdSm3(YBi3)2

1.00 · 8.3%

3.00 · 25.0%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0058

eV/atom

形成能

-0.9173

eV/atom

校正后总能量

-66.1628

原始总能量

-66.1628

电子结构

间接带隙

0.0000

直接带隙

0.0029

费米能级态密度

1.6691

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

SmY3Bi4 Nd3SmBi4 NdSm3Bi4

计算时间

2025-02-06 18:41:52

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: agm034002184).

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 agm034002184
data_agm034002184
_cell_length_a     10.15179
_cell_length_b     10.15179
_cell_length_c     9.08737
_cell_angle_alpha  77.05784
_cell_angle_beta   102.94216
_cell_angle_gamma  154.12901
_cell_volume       397.71651
_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 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.16567 0.83433 0.33251 1.00000
  Sm3 Sm 0.83433 0.16567 0.66749 1.00000
  Y1 Y 0.16738 0.83262 0.83371 1.00000
  Y2 Y 0.83262 0.16738 0.16629 1.00000
  Bi1 Bi 0.66792 0.33208 0.58706 1.00000
  Bi2 Bi 0.33242 0.66758 0.91956 1.00000
  Bi3 Bi 0.33208 0.66792 0.41294 1.00000
  Bi4 Bi 0.99823 0.00177 0.24681 1.00000
  Bi5 Bi 0.00177 0.99823 0.75319 1.00000
  Bi6 Bi 0.66758 0.33242 0.08044 1.00000

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