Nd5Pt3

Alexandria ALEX

Alex-ID: agm005534833 · 空间群: P4/ncc (#130)

Alexandria Database API

基础信息

化学式

Nd5Pt3

Alex-ID

agm005534833

元素数

位点数

空间群

P4/ncc (#130)

晶系

tetragonal

体积

867.89

Å³

晶胞参数 a

6.6797

晶胞参数 b

11.3987

晶胞参数 c

11.3987

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

Nd5Pt3

20.00 · 62.5%

12.00 · 37.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8830

eV/atom

校正后总能量

-196.7597

原始总能量

-196.7597

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

29.8765

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5_71_spg130

分解产物

Nd5Pt3

计算时间

2023-05-28 00:22:54.706152

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: agm005534833).

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 agm005534833
data_agm005534833
_cell_length_a     6.67973
_cell_length_b     11.39866
_cell_length_c     11.39866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       867.89405
_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 0.37794 0.29323 0.09091 1.00000
  Nd2 Nd 0.87794 0.29323 0.90909 1.00000
  Nd3 Nd 0.87794 0.70677 0.09091 1.00000
  Nd4 Nd 0.37794 0.70677 0.90909 1.00000
  Nd5 Nd 0.87794 0.59091 0.79323 1.00000
  Nd6 Nd 0.37794 0.59091 0.20677 1.00000
  Nd7 Nd 0.37794 0.40909 0.79323 1.00000
  Nd8 Nd 0.87794 0.40909 0.20677 1.00000
  Nd9 Nd 0.62206 0.20677 0.40909 1.00000
  Nd10 Nd 0.12206 0.20677 0.59091 1.00000
  Nd11 Nd 0.12206 0.79323 0.40909 1.00000
  Nd12 Nd 0.62206 0.79323 0.59091 1.00000
  Nd13 Nd 0.12206 0.90909 0.70677 1.00000
  Nd14 Nd 0.62206 0.90909 0.29323 1.00000
  Nd15 Nd 0.62206 0.09091 0.70677 1.00000
  Nd16 Nd 0.12206 0.09091 0.29323 1.00000
  Nd17 Nd 0.50000 0.00000 0.00000 1.00000
  Nd18 Nd 0.00000 0.00000 0.00000 1.00000
  Nd19 Nd 0.00000 0.50000 0.50000 1.00000
  Nd20 Nd 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.25000 0.84614 0.15386 1.00000
  Pt2 Pt 0.75000 0.84614 0.84614 1.00000
  Pt3 Pt 0.75000 0.15386 0.15386 1.00000
  Pt4 Pt 0.25000 0.15386 0.84614 1.00000
  Pt5 Pt 0.75000 0.65386 0.34614 1.00000
  Pt6 Pt 0.25000 0.65386 0.65386 1.00000
  Pt7 Pt 0.25000 0.34614 0.34614 1.00000
  Pt8 Pt 0.75000 0.34614 0.65386 1.00000
  Pt9 Pt 0.11640 0.50000 0.00000 1.00000
  Pt10 Pt 0.61640 0.50000 0.00000 1.00000
  Pt11 Pt 0.88360 0.00000 0.50000 1.00000
  Pt12 Pt 0.38360 0.00000 0.50000 1.00000

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