Nd2B4Pd5

Alexandria ALEX

Alex-ID: agm002199954 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式

Nd2B4Pd5

Alex-ID

agm002199954

元素数

位点数

空间群

Fmmm (#69)

晶系

orthorhombic

体积

164.61

Å³

晶胞参数 a

5.4891

晶胞参数 b

5.9117

晶胞参数 c

6.3275

α 角

78.52

β 角

64.34

γ 角

62.80

组成

元素组成（原子分数）

组成信息

化学式

Nd2B4Pd5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.3234

eV/atom

形成能

-0.3129

eV/atom

校正后总能量

-65.6609

原始总能量

-65.6609

电子结构

间接带隙

0.0000

直接带隙

0.0065

费米能级态密度

6.9006

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_20_spg69

分解产物

NdB6 BPd2 Nd4BPd12

计算时间

2018-07-14 10:22:40

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: agm002199954).

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 agm002199954
data_agm002199954
_cell_length_a     5.48905
_cell_length_b     5.91169
_cell_length_c     6.32752
_cell_angle_alpha  78.51939
_cell_angle_beta   64.34336
_cell_angle_gamma  62.79980
_cell_volume       164.61406
_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
  B1 B 0.78684 0.69639 0.73543 1.00000
  B2 B 0.21316 0.30361 0.26457 1.00000
  B3 B 0.52322 0.69466 0.26355 1.00000
  B4 B 0.47679 0.30534 0.73645 1.00000
  Nd1 Nd 0.84942 0.00033 0.30249 1.00000
  Nd2 Nd 0.15059 0.99967 0.69751 1.00000
  Pd1 Pd 0.25069 0.49952 0.49907 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 1.00000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.74932 0.50048 0.50093 1.00000

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