Nd8Sm2Ho3

Alexandria ALEX

Alex-ID: agm010220822 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Nd8Sm2Ho3

Alex-ID

agm010220822

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

442.25

Å³

晶胞参数 a

6.3062

晶胞参数 b

6.2951

晶胞参数 c

11.5007

α 角

100.56

β 角

89.94

γ 角

99.66

组成

元素组成（原子分数）

组成信息

化学式

Nd8Sm2Ho3

8.00 · 61.5%

2.00 · 15.4%

3.00 · 23.1%

能量与稳定性

凸包上方能量

0.0223

eV/atom

形成能

0.0204

eV/atom

校正后总能量

-61.0965

原始总能量

-61.0965

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.8830

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_147_spg12

分解产物

Nd3Sm5 Nd3SmHo4 Nd

计算时间

2024-05-14 19:12:54.880883

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: agm010220822).

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 agm010220822
data_agm010220822
_cell_length_a     6.30623
_cell_length_b     6.29511
_cell_length_c     11.50068
_cell_angle_alpha  100.56208
_cell_angle_beta   89.94234
_cell_angle_gamma  99.66115
_cell_volume       442.24918
_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 0.07952 0.46064 0.84888 1.00000
  Nd2 Nd 0.92048 0.53936 0.15112 1.00000
  Nd3 Nd 0.15459 0.92235 0.69488 1.00000
  Nd4 Nd 0.84541 0.07765 0.30512 1.00000
  Nd5 Nd 0.38327 0.30698 0.22712 1.00000
  Nd6 Nd 0.30789 0.84574 0.38280 1.00000
  Nd7 Nd 0.69211 0.15426 0.61720 1.00000
  Nd8 Nd 0.61673 0.69302 0.77288 1.00000
  Sm1 Sm 0.76896 0.61465 0.46095 1.00000
  Sm2 Sm 0.23104 0.38535 0.53905 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.46099 0.77065 0.07505 1.00000
  Ho3 Ho 0.53901 0.22935 0.92495 1.00000

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