Nd8Sm2Y3

Alexandria ALEX

Alex-ID: agm005603055 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Nd8Sm2Y3

Alex-ID

agm005603055

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

898.53

Å³

晶胞参数 a

13.3008

晶胞参数 b

8.3413

晶胞参数 c

22.1524

α 角

90.00

β 角

90.00

γ 角

158.56

组成

元素组成（原子分数）

组成信息

化学式

Nd8Sm2Y3

16.00 · 61.5%

4.00 · 15.4%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.1082

eV/atom

形成能

0.1043

eV/atom

校正后总能量

-131.3193

原始总能量

-131.3193

电子结构

间接带隙

0.0000

直接带隙

0.0009

费米能级态密度

37.3480

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_631_spg14

分解产物

Nd4SmY Nd3SmY4 Nd

计算时间

2023-06-17 05:37:35.655693

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: agm005603055).

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 agm005603055
data_agm005603055
_cell_length_a     13.30078
_cell_length_b     8.34130
_cell_length_c     22.15239
_cell_angle_alpha  90.00005
_cell_angle_beta   89.99992
_cell_angle_gamma  158.55568
_cell_volume       898.53222
_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 0.58388 0.68766 0.08482 1.00000
  Nd2 Nd 0.41317 0.57212 0.38884 1.00000
  Nd3 Nd 0.53625 0.85007 0.81060 1.00000
  Nd4 Nd 0.86626 0.69507 0.84407 1.00000
  Nd5 Nd 0.96376 0.14994 0.31060 1.00000
  Nd6 Nd 0.63374 0.30493 0.34407 1.00000
  Nd7 Nd 0.08388 0.68766 0.41519 1.00000
  Nd8 Nd 0.08683 0.42788 0.88884 1.00000
  Nd9 Nd 0.91317 0.57212 0.11116 1.00000
  Nd10 Nd 0.91612 0.31234 0.58481 1.00000
  Nd11 Nd 0.46375 0.14993 0.18940 1.00000
  Nd12 Nd 0.03624 0.85006 0.68940 1.00000
  Nd13 Nd 0.13374 0.30493 0.15593 1.00000
  Nd14 Nd 0.36626 0.69507 0.65593 1.00000
  Nd15 Nd 0.58683 0.42788 0.61116 1.00000
  Nd16 Nd 0.41612 0.31234 0.91518 1.00000
  Sm1 Sm 0.28807 0.82397 0.03724 1.00000
  Sm2 Sm 0.21192 0.17603 0.53724 1.00000
  Sm3 Sm 0.78808 0.82397 0.46276 1.00000
  Sm4 Sm 0.71193 0.17603 0.96276 1.00000
  Y1 Y 0.23281 0.10738 0.26581 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.26718 0.89260 0.76581 1.00000
  Y4 Y 0.73282 0.10740 0.23419 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.76719 0.89262 0.73419 1.00000

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