Nd5(Ho3Sc)2

Alexandria ALEX

Alex-ID: agm005657097 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Nd5(Ho3Sc)2

Alex-ID

agm005657097

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

832.17

Å³

晶胞参数 a

3.5988

晶胞参数 b

11.3195

晶胞参数 c

20.4283

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd5(Ho3Sc)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0630

eV/atom

形成能

0.0606

eV/atom

校正后总能量

-126.4170

原始总能量

-126.4170

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

40.0060

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_111_spg55

分解产物

Nd NdHo2 Sc

计算时间

2023-06-20 22:24:06.280093

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: agm005657097).

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 agm005657097
data_agm005657097
_cell_length_a     3.59877
_cell_length_b     11.31948
_cell_length_c     20.42827
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       832.17031
_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 0.43770 0.42306 1.00000
  Nd2 Nd 0.50000 0.56230 0.57694 1.00000
  Nd3 Nd 0.50000 0.93770 0.07694 1.00000
  Nd4 Nd 0.50000 0.06230 0.92306 1.00000
  Nd5 Nd 0.50000 0.64811 0.27748 1.00000
  Nd6 Nd 0.50000 0.35189 0.72252 1.00000
  Nd7 Nd 0.50000 0.14811 0.22252 1.00000
  Nd8 Nd 0.50000 0.85189 0.77748 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.16729 0.38304 1.00000
  Ho2 Ho 0.00000 0.83271 0.61696 1.00000
  Ho3 Ho 0.00000 0.66729 0.11696 1.00000
  Ho4 Ho 0.00000 0.33271 0.88304 1.00000
  Ho5 Ho 0.50000 0.42017 0.15494 1.00000
  Ho6 Ho 0.50000 0.57983 0.84506 1.00000
  Ho7 Ho 0.50000 0.92017 0.34506 1.00000
  Ho8 Ho 0.50000 0.07983 0.65494 1.00000
  Ho9 Ho 0.00000 0.72245 0.44433 1.00000
  Ho10 Ho 0.00000 0.27755 0.55567 1.00000
  Ho11 Ho 0.00000 0.22245 0.05567 1.00000
  Ho12 Ho 0.00000 0.77755 0.94433 1.00000
  Sc1 Sc 0.00000 0.38871 0.28592 1.00000
  Sc2 Sc 0.00000 0.61129 0.71408 1.00000
  Sc3 Sc 0.00000 0.88871 0.21408 1.00000
  Sc4 Sc 0.00000 0.11129 0.78592 1.00000

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